4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid

C153H187Cl2N33O20 — CID 157249825

About 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid

4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid (PubChem CID 157249825) has the molecular formula C153H187Cl2N33O20 and a molecular weight of 2879.30 g/mol. Its IUPAC name is 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid.

Molecular Properties

• Compound Name: 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid
• PubChem CID: 157249825
• Molecular Formula: C153H187Cl2N33O20
• Molecular Weight: 2879.30 g/mol
• Exact Mass: 2876.40
• IUPAC Name: 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid
• SMILES: CC(=O)c1ccc(C)nc1.CCOC(=O)c1ccc(C)nc1.CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.CN1CCNCC1.COC(C)N(C)C.Cc1ccc(-c2ccnc(Nc3cc(CC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cn1.Cc1ccc(-c2ccnc(Nc3cc(N)ccc3C)n2)cn1.Cc1ccc(-c2ccnc(Nc3cc([N+](=O)[O-])ccc3C)n2)cn1.Cc1ccc(C(=O)/C=C/N(C)C)cn1.Cc1ccc([N+](=O)[O-])cc1N.O=C(O)c1ccc(CCl)cc1.O=[N+]([O-])O.[H]/N=C(\N)Cc1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C31H34N6O.C17H15N5O2.C17H17N5.C13H17ClN2O.C13H18N2O2.C11H14N2O.C9H11N3O2.C9H11NO2.C8H7ClO2.C8H9NO.C7H8N2O2.C5H12N2.C5H13NO.HNO3/c1-22-4-6-25(18-29(22)35-31-32-13-12-28(34-31)27-9-5-23(2)33-20-27)19-30(38)26-10-7-24(8-11-26)21-37-16-14-36(3)15-17-37;1-11-3-6-14(22(23)24)9-16(11)21-17-18-8-7-15(20-17)13-5-4-12(2)19-10-13;1-11-3-6-14(18)9-16(11)22-17-19-8-7-15(21-17)13-5-4-12(2)20-10-13;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-9-4-5-10(8-12-9)11(14)6-7-13(2)3;1-6-2-3-8(12(13)14)4-7(6)5-9(10)11;1-3-12-9(11)8-5-4-7(2)10-6-8;9-5-6-1-3-7(4-2-6)8(10)11;1-6-3-4-8(5-9-6)7(2)10;1-5-2-3-6(9(10)11)4-7(5)8;1-7-4-2-6-3-5-7;1-5(7-4)6(2)3;2-1(3)4/h4-13,18,20H,14-17,19,21H2,1-3H3,(H,32,34,35);3-10H,1-2H3,(H,18,20,21);3-10H,18H2,1-2H3,(H,19,21,22);2-5H,6-10H2,1H3;2-5H,6-10H2,1H3,(H,16,17);4-8H,1-3H3;2-4H,5H2,1H3,(H3,10,11);4-6H,3H2,1-2H3;1-4H,5H2,(H,10,11);3-5H,1-2H3;2-4H,8H2,1H3;6H,2-5H2,1H3;5H,1-4H3;(H,2,3,4)/b;;;;;7-6+
• InChIKey: ZCIXSZBLRCAXGR-XIPZWCFOSA-N
• XLogP: 24.82
• TPSA: 705.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 45
• Rotatable Bonds: 35
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2879.30
LogP ≤ 5	24.82
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid?

The IUPAC name of 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid (CID 157249825) is 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid.

What is the SMILES notation for 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid?

The canonical SMILES for 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid is CC(=O)c1ccc(C)nc1.CCOC(=O)c1ccc(C)nc1.CN1CCN(Cc2ccc(C(=O)Cl)cc2)CC1.CN1CCN(Cc2ccc(C(=O)O)cc2)CC1.CN1CCNCC1.COC(C)N(C)C.Cc1ccc(-c2ccnc(Nc3cc(CC(=O)c4ccc(CN5CCN(C)CC5)cc4)ccc3C)n2)cn1.Cc1ccc(-c2ccnc(Nc3cc(N)ccc3C)n2)cn1.Cc1ccc(-c2ccnc(Nc3cc([N+](=O)[O-])ccc3C)n2)cn1.Cc1ccc(C(=O)/C=C/N(C)C)cn1.Cc1ccc([N+](=O)[O-])cc1N.O=C(O)c1ccc(CCl)cc1.O=[N+]([O-])O.[H]/N=C(\N)Cc1cc([N+](=O)[O-])ccc1C.

What is the InChIKey of 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid?

The InChIKey is ZCIXSZBLRCAXGR-XIPZWCFOSA-N. The full InChI is InChI=1S/C31H34N6O.C17H15N5O2.C17H17N5.C13H17ClN2O.C13H18N2O2.C11H14N2O.C9H11N3O2.C9H11NO2.C8H7ClO2.C8H9NO.C7H8N2O2.C5H12N2.C5H13NO.HNO3/c1-22-4-6-25(18-29(22)35-31-32-13-12-28(34-31)27-9-5-23(2)33-20-27)19-30(38)26-10-7-24(8-11-26)21-37-16-14-36(3)15-17-37;1-11-3-6-14(22(23)24)9-16(11)21-17-18-8-7-15(20-17)13-5-4-12(2)19-10-13;1-11-3-6-14(18)9-16(11)22-17-19-8-7-15(21-17)13-5-4-12(2)20-10-13;1-15-6-8-16(9-7-15)10-11-2-4-12(5-3-11)13(14)17;1-14-6-8-15(9-7-14)10-11-2-4-12(5-3-11)13(16)17;1-9-4-5-10(8-12-9)11(14)6-7-13(2)3;1-6-2-3-8(12(13)14)4-7(6)5-9(10)11;1-3-12-9(11)8-5-4-7(2)10-6-8;9-5-6-1-3-7(4-2-6)8(10)11;1-6-3-4-8(5-9-6)7(2)10;1-5-2-3-6(9(10)11)4-7(5)8;1-7-4-2-6-3-5-7;1-5(7-4)6(2)3;2-1(3)4/h4-13,18,20H,14-17,19,21H2,1-3H3,(H,32,34,35);3-10H,1-2H3,(H,18,20,21);3-10H,18H2,1-2H3,(H,19,21,22);2-5H,6-10H2,1H3;2-5H,6-10H2,1H3,(H,16,17);4-8H,1-3H3;2-4H,5H2,1H3,(H3,10,11);4-6H,3H2,1-2H3;1-4H,5H2,(H,10,11);3-5H,1-2H3;2-4H,8H2,1H3;6H,2-5H2,1H3;5H,1-4H3;(H,2,3,4)/b;;;;;7-6+;;;;;;;;.

What are the key properties of 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid?

4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid has a molecular weight of 2879.30 g/mol, XLogP of 24.82, 35 rotatable bonds, 11 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(chloromethyl)benzoic acid;(E)-3-(dimethylamino)-1-(6-methyl-3-pyridinyl)prop-2-en-1-one;ethyl 6-methylpyridine-3-carboxylate;1-methoxy-N,N-dimethylethanamine;2-[4-methyl-3-[[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]amino]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone;4-methyl-3-N-[4-(6-methyl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine;2-methyl-5-nitroaniline;2-(2-methyl-5-nitrophenyl)ethanimidamide;N-(2-methyl-5-nitrophenyl)-4-(6-methyl-3-pyridinyl)pyrimidin-2-amine;1-methylpiperazine;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid;4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride;1-(6-methyl-3-pyridinyl)ethanone;nitric acid is sourced from PubChem (CID 157249825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).