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

C19H21Br2N3O — CID 66529005

IUPAC3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
SMILESCCOc1c(Br)cc(CNCCCc2nc3ccccc3[nH]2)cc1Br
InChIInChI=1S/C19H21Br2N3O/c1-2-25-19-14(20)10-13(11-15(19)21)12-22-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-11,22H,2,5,8-9,12H2,1H3,(H,23,24)
InChIKeyZCXSYICITLHFCS-UHFFFAOYSA-N
MW467.21 g/mol
LogP5.21
Rot. Bonds8

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

3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine (PubChem CID 66529005) has the molecular formula C19H21Br2N3O and a molecular weight of 467.21 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
PubChem CID66529005
Molecular FormulaC19H21Br2N3O
Molecular Weight467.21 g/mol
Exact Mass465.01
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
SMILESCCOc1c(Br)cc(CNCCCc2nc3ccccc3[nH]2)cc1Br
InChIInChI=1S/C19H21Br2N3O/c1-2-25-19-14(20)10-13(11-15(19)21)12-22-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-11,22H,2,5,8-9,12H2,1H3,(H,23,24)
InChIKeyZCXSYICITLHFCS-UHFFFAOYSA-N
XLogP5.21
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.21
LogP ≤ 55.21
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-[(3,5-dichloro-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529012
2-(1H-benzimidazol-2-yl)-N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 66527042
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-2-ethoxyphenyl)methyl]propan-1-amine
CID 66528638
3-(1H-benzimidazol-2-yl)-N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66537940
3-(1H-benzimidazol-2-yl)-N-[(3,5-dichloro-4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 66529083
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-[(3-chloro-4,5-dimethoxyphenyl)methyl]propan-1-amine
CID 66528565
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-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66529028
3-(1H-benzimidazol-2-yl)-N-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66528590
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810
N-(1H-benzimidazol-2-ylmethyl)-1-(3,5-dibromo-4-propan-2-yloxyphenyl)methanamine
CID 66526522

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine (CID 66529005) is 3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine is CCOc1c(Br)cc(CNCCCc2nc3ccccc3[nH]2)cc1Br.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine?
The InChIKey is ZCXSYICITLHFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Br2N3O/c1-2-25-19-14(20)10-13(11-15(19)21)12-22-9-5-8-18-23-16-6-3-4-7-17(16)24-18/h3-4,6-7,10-11,22H,2,5,8-9,12H2,1H3,(H,23,24).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine has a molecular weight of 467.21 g/mol, XLogP of 5.21, 8 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-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66529005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).