3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride

C53H79Cl2N19O4 — CID 162052801

IUPAC3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride
SMILESCN(C)CCCCl.CN(C)CCCn1ncc2ccc([N+](=O)[O-])cc21.Cl.O=[N+]([O-])c1ccc2cn[nH]c2c1.[H]/N=C/c1ccc(N)cc1NCCCN(C)C.[H]/N=C/c1ccc(Nc2nccc(NC)n2)cc1NCCCN(C)C
InChIInChI=1S/C17H25N7.C12H16N4O2.C12H20N4.C7H5N3O2.C5H12ClN.ClH/c1-19-16-7-9-21-17(23-16)22-14-6-5-13(12-18)15(11-14)20-8-4-10-24(2)3;1-14(2)6-3-7-15-12-8-11(16(17)18)5-4-10(12)9-13-15;1-16(2)7-3-6-15-12-8-11(14)5-4-10(12)9-13;11-10(12)6-2-1-5-4-8-9-7(5)3-6;1-7(2)5-3-4-6;/h5-7,9,11-12,18,20H,4,8,10H2,1-3H3,(H2,19,21,22,23);4-5,8-9H,3,6-7H2,1-2H3;4-5,8-9,13,15H,3,6-7,14H2,1-2H3;1-4H,(H,8,9);3-5H2,1-2H3;1H/b18-12+;;13-9+;;;
InChIKeyKYAWAZQUWNVCST-UONQVYPKSA-N
MW1117.25 g/mol
LogP9.22
Rot. Bonds24

About 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride

3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride (PubChem CID 162052801) has the molecular formula C53H79Cl2N19O4 and a molecular weight of 1117.25 g/mol. Its IUPAC name is 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride.

Molecular Properties

Compound Name3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride
PubChem CID162052801
Molecular FormulaC53H79Cl2N19O4
Molecular Weight1117.25 g/mol
Exact Mass1115.59
IUPAC Name3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride
SMILESCN(C)CCCCl.CN(C)CCCn1ncc2ccc([N+](=O)[O-])cc21.Cl.O=[N+]([O-])c1ccc2cn[nH]c2c1.[H]/N=C/c1ccc(N)cc1NCCCN(C)C.[H]/N=C/c1ccc(Nc2nccc(NC)n2)cc1NCCCN(C)C
InChIInChI=1S/C17H25N7.C12H16N4O2.C12H20N4.C7H5N3O2.C5H12ClN.ClH/c1-19-16-7-9-21-17(23-16)22-14-6-5-13(12-18)15(11-14)20-8-4-10-24(2)3;1-14(2)6-3-7-15-12-8-11(16(17)18)5-4-10(12)9-13-15;1-16(2)7-3-6-15-12-8-11(14)5-4-10(12)9-13;11-10(12)6-2-1-5-4-8-9-7(5)3-6;1-7(2)5-3-4-6;/h5-7,9,11-12,18,20H,4,8,10H2,1-3H3,(H2,19,21,22,23);4-5,8-9H,3,6-7H2,1-2H3;4-5,8-9,13,15H,3,6-7,14H2,1-2H3;1-4H,(H,8,9);3-5H2,1-2H3;1H/b18-12+;;13-9+;;;
InChIKeyKYAWAZQUWNVCST-UONQVYPKSA-N
XLogP9.22
TPSA293.36 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.25
LogP ≤ 59.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methyl-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine
CID 16050597
N-(1H-indazol-4-yl)-6-(3-nitrophenyl)quinazolin-4-amine
CID 71612201
4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 126962261
4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine
CID 126962265
1-[3-[[4-(1H-indazol-6-ylamino)-5-nitropyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 168282582
4-N-(1H-indazol-6-yl)-2-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidine-2,4-diamine
CID 168297772
4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine
CID 15980290
5-chloro-4-N-ethyl-4-N-(1H-indazol-4-yl)-2-N-(1-methylindazol-6-yl)pyrimidine-2,4-diamine
CID 16050780
5-chloro-4-N-ethyl-4-N-(1H-indazol-4-yl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine
CID 16050784
4-N-(1H-indazol-5-yl)-2-N-(2-methyl-5-nitrophenyl)pyrimidine-2,4-diamine
CID 127050051
6-nitro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)indazole
CID 57477687
6-N-ethyl-2-N-(1H-indazol-6-yl)-3-nitro-6-N-pyridin-2-ylpyridine-2,6-diamine
CID 67995453

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride?
The IUPAC name of 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride (CID 162052801) is 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride.
What is the SMILES notation for 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride?
The canonical SMILES for 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride is CN(C)CCCCl.CN(C)CCCn1ncc2ccc([N+](=O)[O-])cc21.Cl.O=[N+]([O-])c1ccc2cn[nH]c2c1.[H]/N=C/c1ccc(N)cc1NCCCN(C)C.[H]/N=C/c1ccc(Nc2nccc(NC)n2)cc1NCCCN(C)C.
What is the InChIKey of 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride?
The InChIKey is KYAWAZQUWNVCST-UONQVYPKSA-N. The full InChI is InChI=1S/C17H25N7.C12H16N4O2.C12H20N4.C7H5N3O2.C5H12ClN.ClH/c1-19-16-7-9-21-17(23-16)22-14-6-5-13(12-18)15(11-14)20-8-4-10-24(2)3;1-14(2)6-3-7-15-12-8-11(16(17)18)5-4-10(12)9-13-15;1-16(2)7-3-6-15-12-8-11(14)5-4-10(12)9-13;11-10(12)6-2-1-5-4-8-9-7(5)3-6;1-7(2)5-3-4-6;/h5-7,9,11-12,18,20H,4,8,10H2,1-3H3,(H2,19,21,22,23);4-5,8-9H,3,6-7H2,1-2H3;4-5,8-9,13,15H,3,6-7,14H2,1-2H3;1-4H,(H,8,9);3-5H2,1-2H3;1H/b18-12+;;13-9+;;;.
What are the key properties of 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride?
3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride has a molecular weight of 1117.25 g/mol, XLogP of 9.22, 24 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethylpropan-1-amine;2-N-[3-[3-(dimethylamino)propylamino]-4-methanimidoylphenyl]-4-N-methylpyrimidine-2,4-diamine;3-N-[3-(dimethylamino)propyl]-4-methanimidoylbenzene-1,3-diamine;N,N-dimethyl-3-(6-nitroindazol-1-yl)propan-1-amine;6-nitro-1H-indazole;hydrochloride is sourced from PubChem (CID 162052801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).