4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde

C102H135FN20O13 — CID 160734751

About 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde

4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde (PubChem CID 160734751) has the molecular formula C102H135FN20O13 and a molecular weight of 1868.33 g/mol. Its IUPAC name is 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde.

Molecular Properties

• Compound Name: 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde
• PubChem CID: 160734751
• Molecular Formula: C102H135FN20O13
• Molecular Weight: 1868.33 g/mol
• Exact Mass: 1867.05
• IUPAC Name: 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde
• SMILES: CN(C)CCCCO.CN(C)CCCCOc1ccc(N)c(N)c1.CN(C)CCCCOc1ccc([N+](=O)[O-])c(N)c1.CN(C)CCCCOc1ccc2nc(-c3ccc(-c4nc5ccc(O)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.COc1ccc(C=O)cc1.Nc1cc(F)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C32H40N6O2.C26H27N5O2.C12H19N3O3.C12H21N3O.C8H8O2.C6H5FN2O2.C6H15NO/c1-37(2)17-5-7-19-39-25-13-15-27-29(21-25)35-31(33-27)23-9-11-24(12-10-23)32-34-28-16-14-26(22-30(28)36-32)40-20-8-6-18-38(3)4;1-31(2)13-3-4-14-33-20-10-12-22-24(16-20)30-26(28-22)18-7-5-17(6-8-18)25-27-21-11-9-19(32)15-23(21)29-25;1-14(2)7-3-4-8-18-10-5-6-12(15(16)17)11(13)9-10;1-15(2)7-3-4-8-16-10-5-6-11(13)12(14)9-10;1-10-8-4-2-7(6-9)3-5-8;7-4-1-2-6(9(10)11)5(8)3-4;1-7(2)5-3-4-6-8/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,33,35)(H,34,36);5-12,15-16,32H,3-4,13-14H2,1-2H3,(H,27,29)(H,28,30);5-6,9H,3-4,7-8,13H2,1-2H3;5-6,9H,3-4,7-8,13-14H2,1-2H3;2-6H,1H3;1-3H,8H2;8H,3-6H2,1-2H3
• InChIKey: RUUMXFMNRHJINA-UHFFFAOYSA-N
• XLogP: 18.03
• TPSA: 437.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 42
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.33
LogP ≤ 5	18.03
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde?

The IUPAC name of 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde (CID 160734751) is 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde.

What is the SMILES notation for 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde?

The canonical SMILES for 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde is CN(C)CCCCO.CN(C)CCCCOc1ccc(N)c(N)c1.CN(C)CCCCOc1ccc([N+](=O)[O-])c(N)c1.CN(C)CCCCOc1ccc2nc(-c3ccc(-c4nc5ccc(O)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCCN(C)C)cc5[nH]4)cc3)[nH]c2c1.COc1ccc(C=O)cc1.Nc1cc(F)ccc1[N+](=O)[O-].

What is the InChIKey of 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde?

The InChIKey is RUUMXFMNRHJINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O2.C26H27N5O2.C12H19N3O3.C12H21N3O.C8H8O2.C6H5FN2O2.C6H15NO/c1-37(2)17-5-7-19-39-25-13-15-27-29(21-25)35-31(33-27)23-9-11-24(12-10-23)32-34-28-16-14-26(22-30(28)36-32)40-20-8-6-18-38(3)4;1-31(2)13-3-4-14-33-20-10-12-22-24(16-20)30-26(28-22)18-7-5-17(6-8-18)25-27-21-11-9-19(32)15-23(21)29-25;1-14(2)7-3-4-8-18-10-5-6-12(15(16)17)11(13)9-10;1-15(2)7-3-4-8-16-10-5-6-11(13)12(14)9-10;1-10-8-4-2-7(6-9)3-5-8;7-4-1-2-6(9(10)11)5(8)3-4;1-7(2)5-3-4-6-8/h9-16,21-22H,5-8,17-20H2,1-4H3,(H,33,35)(H,34,36);5-12,15-16,32H,3-4,13-14H2,1-2H3,(H,27,29)(H,28,30);5-6,9H,3-4,7-8,13H2,1-2H3;5-6,9H,3-4,7-8,13-14H2,1-2H3;2-6H,1H3;1-3H,8H2;8H,3-6H2,1-2H3.

What are the key properties of 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde?

4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde has a molecular weight of 1868.33 g/mol, XLogP of 18.03, 42 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)butan-1-ol;4-[4-(dimethylamino)butoxy]benzene-1,2-diamine;2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-ol;4-[[2-[4-[6-[4-(dimethylamino)butoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]-N,N-dimethylbutan-1-amine;5-[4-(dimethylamino)butoxy]-2-nitroaniline;5-fluoro-2-nitroaniline;4-methoxybenzaldehyde is sourced from PubChem (CID 160734751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).