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

C25H27N3O — CID 66528964

IUPAC3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCc1ccccc1COc1ccccc1CNCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N3O/c1-19-9-2-3-11-21(19)18-29-24-14-7-4-10-20(24)17-26-16-8-15-25-27-22-12-5-6-13-23(22)28-25/h2-7,9-14,26H,8,15-18H2,1H3,(H,27,28)
InChIKeyVDJZSTDUGVHBCN-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.17
Rot. Bonds9

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

3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66528964) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID66528964
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCc1ccccc1COc1ccccc1CNCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H27N3O/c1-19-9-2-3-11-21(19)18-29-24-14-7-4-10-20(24)17-26-16-8-15-25-27-22-12-5-6-13-23(22)28-25/h2-7,9-14,26H,8,15-18H2,1H3,(H,27,28)
InChIKeyVDJZSTDUGVHBCN-UHFFFAOYSA-N
XLogP5.17
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.17
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-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 120684076
2-(1H-benzimidazol-2-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526972
2-(1H-benzimidazol-2-yl)-N-[(2-phenylmethoxyphenyl)methyl]ethanamine
CID 66526963
3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528632
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-[[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-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 66528592
3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66537940
3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529010
3-(1H-benzimidazol-2-yl)-N-[[2-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-1-amine
CID 66538056
3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529028

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66528964) is 3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is Cc1ccccc1COc1ccccc1CNCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is VDJZSTDUGVHBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-19-9-2-3-11-21(19)18-29-24-14-7-4-10-20(24)17-26-16-8-15-25-27-22-12-5-6-13-23(22)28-25/h2-7,9-14,26H,8,15-18H2,1H3,(H,27,28).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 385.51 g/mol, XLogP of 5.17, 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-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66528964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).