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

C24H23Cl2N3O — CID 66529031

IUPAC3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESClc1ccc(COc2ccc(CNCCCc3nc4ccccc4[nH]3)cc2)cc1Cl
InChIInChI=1S/C24H23Cl2N3O/c25-20-12-9-18(14-21(20)26)16-30-19-10-7-17(8-11-19)15-27-13-3-6-24-28-22-4-1-2-5-23(22)29-24/h1-2,4-5,7-12,14,27H,3,6,13,15-16H2,(H,28,29)
InChIKeyZIKXJTGIWFNTMD-UHFFFAOYSA-N
MW440.37 g/mol
LogP6.17
Rot. Bonds9

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

3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66529031) has the molecular formula C24H23Cl2N3O and a molecular weight of 440.37 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID66529031
Molecular FormulaC24H23Cl2N3O
Molecular Weight440.37 g/mol
Exact Mass439.12
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESClc1ccc(COc2ccc(CNCCCc3nc4ccccc4[nH]3)cc2)cc1Cl
InChIInChI=1S/C24H23Cl2N3O/c25-20-12-9-18(14-21(20)26)16-30-19-10-7-17(8-11-19)15-27-13-3-6-24-28-22-4-1-2-5-23(22)29-24/h1-2,4-5,7-12,14,27H,3,6,13,15-16H2,(H,28,29)
InChIKeyZIKXJTGIWFNTMD-UHFFFAOYSA-N
XLogP6.17
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.37
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529032
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526473
3-(1H-benzimidazol-2-yl)-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528595
3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529010
3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529023
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 66528949
3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66538056
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526990
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528590
3-(1H-benzimidazol-2-yl)-N-[(4-phenylphenyl)methyl]propan-1-amine
CID 66528584
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529083

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66529031) is 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine is Clc1ccc(COc2ccc(CNCCCc3nc4ccccc4[nH]3)cc2)cc1Cl.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is ZIKXJTGIWFNTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N3O/c25-20-12-9-18(14-21(20)26)16-30-19-10-7-17(8-11-19)15-27-13-3-6-24-28-22-4-1-2-5-23(22)29-24/h1-2,4-5,7-12,14,27H,3,6,13,15-16H2,(H,28,29).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 440.37 g/mol, XLogP of 6.17, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66529031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).