3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine

C20H25N3O3 — CID 66528592

IUPAC3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CNCCCc2nc3ccccc3[nH]2)c(OC)c1OC
InChIInChI=1S/C20H25N3O3/c1-24-17-11-10-14(19(25-2)20(17)26-3)13-21-12-6-9-18-22-15-7-4-5-8-16(15)23-18/h4-5,7-8,10-11,21H,6,9,12-13H2,1-3H3,(H,22,23)
InChIKeySXRNBVORKOKXSX-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.31
Rot. Bonds9

About 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine (PubChem CID 66528592) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
PubChem CID66528592
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CNCCCc2nc3ccccc3[nH]2)c(OC)c1OC
InChIInChI=1S/C20H25N3O3/c1-24-17-11-10-14(19(25-2)20(17)26-3)13-21-12-6-9-18-22-15-7-4-5-8-16(15)23-18/h4-5,7-8,10-11,21H,6,9,12-13H2,1-3H3,(H,22,23)
InChIKeySXRNBVORKOKXSX-UHFFFAOYSA-N
XLogP3.31
TPSA68.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1H-benzimidazol-2-yl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528571
3-(1H-benzimidazol-2-yl)-N-[[2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528649
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
CID 66528565
3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 66537626
3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528964
3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66538549
3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529073
3-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528622
2-(1H-benzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 66526954
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
3-(1H-benzimidazol-2-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 120684076
2-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-methoxyphenyl)methyl]ethanamine
CID 66526850

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine (CID 66528592) is 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine is COc1ccc(CNCCCc2nc3ccccc3[nH]2)c(OC)c1OC.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is SXRNBVORKOKXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-24-17-11-10-14(19(25-2)20(17)26-3)13-21-12-6-9-18-22-15-7-4-5-8-16(15)23-18/h4-5,7-8,10-11,21H,6,9,12-13H2,1-3H3,(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 355.44 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66528592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).