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

C21H26ClN3O2 — CID 66537626

IUPAC3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine
SMILESCCCOc1cc(Cl)c(CNCCCc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C21H26ClN3O2/c1-3-11-27-20-13-16(22)15(12-19(20)26-2)14-23-10-6-9-21-24-17-7-4-5-8-18(17)25-21/h4-5,7-8,12-13,23H,3,6,9-11,14H2,1-2H3,(H,24,25)
InChIKeyUEEAQZQMLJCMAQ-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.74
Rot. Bonds10

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

3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine (PubChem CID 66537626) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine
PubChem CID66537626
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine
SMILESCCCOc1cc(Cl)c(CNCCCc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C21H26ClN3O2/c1-3-11-27-20-13-16(22)15(12-19(20)26-2)14-23-10-6-9-21-24-17-7-4-5-8-18(17)25-21/h4-5,7-8,12-13,23H,3,6,9-11,14H2,1-2H3,(H,24,25)
InChIKeyUEEAQZQMLJCMAQ-UHFFFAOYSA-N
XLogP4.74
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.74
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

2-(1H-benzimidazol-2-yl)-N-[(2-chloro-4,5-diethoxyphenyl)methyl]ethanamine
CID 66538100
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-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]ethanamine
CID 66537131
3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66538715
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-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
CID 66528565
2-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]ethanamine
CID 66537551
3-(1H-benzimidazol-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 66528592
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine
CID 66528638
N-(1H-benzimidazol-2-ylmethyl)-1-[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 66537187
3-(1H-benzimidazol-2-yl)-N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528626
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine (CID 66537626) is 3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine is CCCOc1cc(Cl)c(CNCCCc2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine?
The InChIKey is UEEAQZQMLJCMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c1-3-11-27-20-13-16(22)15(12-19(20)26-2)14-23-10-6-9-21-24-17-7-4-5-8-18(17)25-21/h4-5,7-8,12-13,23H,3,6,9-11,14H2,1-2H3,(H,24,25).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine has a molecular weight of 387.91 g/mol, XLogP of 4.74, 10 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-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66537626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).