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

C25H27N3O — CID 66529010

IUPAC3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCc1ccc(COc2ccc(CNCCCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C25H27N3O/c1-19-8-10-21(11-9-19)18-29-22-14-12-20(13-15-22)17-26-16-4-7-25-27-23-5-2-3-6-24(23)28-25/h2-3,5-6,8-15,26H,4,7,16-18H2,1H3,(H,27,28)
InChIKeyNCQQTFNPTNCSGD-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.17
Rot. Bonds9

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

3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66529010) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID66529010
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCc1ccc(COc2ccc(CNCCCc3nc4ccccc4[nH]3)cc2)cc1
InChIInChI=1S/C25H27N3O/c1-19-8-10-21(11-9-19)18-29-22-14-12-20(13-15-22)17-26-16-4-7-25-27-23-5-2-3-6-24(23)28-25/h2-3,5-6,8-15,26H,4,7,16-18H2,1H3,(H,27,28)
InChIKeyNCQQTFNPTNCSGD-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-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528595
3-(1H-benzimidazol-2-yl)-N-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529031
3-(1H-benzimidazol-2-yl)-N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529032
3-(1H-benzimidazol-2-yl)-N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529028
3-(1H-benzimidazol-2-yl)-N-[(4-phenylphenyl)methyl]propan-1-amine
CID 66528584
3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529023
2-(1H-benzimidazol-2-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66526990
3-(1H-benzimidazol-2-yl)-N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
CID 66528571
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528590
N-(1H-benzimidazol-2-ylmethyl)-1-[4-[(3,4-dichlorophenyl)methoxy]phenyl]methanamine
CID 66526473
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529005
3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528964

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66529010) is 3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is Cc1ccc(COc2ccc(CNCCCc3nc4ccccc4[nH]3)cc2)cc1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is NCQQTFNPTNCSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-19-8-10-21(11-9-19)18-29-22-14-12-20(13-15-22)17-26-16-4-7-25-27-23-5-2-3-6-24(23)28-25/h2-3,5-6,8-15,26H,4,7,16-18H2,1H3,(H,27,28).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[[4-[(4-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-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66529010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).