3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine

C19H22ClN3O2 — CID 66528565

IUPAC3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1cc(CNCCCc2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIInChI=1S/C19H22ClN3O2/c1-24-17-11-13(10-14(20)19(17)25-2)12-21-9-5-8-18-22-15-6-3-4-7-16(15)23-18/h3-4,6-7,10-11,21H,5,8-9,12H2,1-2H3,(H,22,23)
InChIKeyFLVVTJIOODWBQL-UHFFFAOYSA-N
MW359.86 g/mol
LogP3.96
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine (PubChem CID 66528565) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
PubChem CID66528565
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1cc(CNCCCc2nc3ccccc3[nH]2)cc(Cl)c1OC
InChIInChI=1S/C19H22ClN3O2/c1-24-17-11-13(10-14(20)19(17)25-2)12-21-9-5-8-18-22-15-6-3-4-7-16(15)23-18/h3-4,6-7,10-11,21H,5,8-9,12H2,1-2H3,(H,22,23)
InChIKeyFLVVTJIOODWBQL-UHFFFAOYSA-N
XLogP3.96
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528590
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529083
N-(1H-benzimidazol-2-ylmethyl)-1-(3-chloro-5-ethoxy-4-methoxyphenyl)methanamine
CID 66526739
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66527265
2-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 66527386
3-(1H-benzimidazol-2-yl)-N-[[3-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528933
3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 66528592
3-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528622
3-(1H-benzimidazol-2-yl)-N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528636
2-(1H-benzimidazol-2-yl)-N-[(3,4-dimethoxyphenyl)methyl]ethanamine
CID 66526954
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529005

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine (CID 66528565) is 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine is COc1cc(CNCCCc2nc3ccccc3[nH]2)cc(Cl)c1OC.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is FLVVTJIOODWBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-24-17-11-13(10-14(20)19(17)25-2)12-21-9-5-8-18-22-15-6-3-4-7-16(15)23-18/h3-4,6-7,10-11,21H,5,8-9,12H2,1-2H3,(H,22,23).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 359.86 g/mol, XLogP of 3.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66528565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).