3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine

C20H24BrN3O — CID 66529073

IUPAC3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCC(C)Oc1ccc(Br)cc1CNCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H24BrN3O/c1-14(2)25-19-10-9-16(21)12-15(19)13-22-11-5-8-20-23-17-6-3-4-7-18(17)24-20/h3-4,6-7,9-10,12,14,22H,5,8,11,13H2,1-2H3,(H,23,24)
InChIKeyJRVUPGZKBTZRMH-UHFFFAOYSA-N
MW402.34 g/mol
LogP4.84
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 66529073) has the molecular formula C20H24BrN3O and a molecular weight of 402.34 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID66529073
Molecular FormulaC20H24BrN3O
Molecular Weight402.34 g/mol
Exact Mass401.11
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCC(C)Oc1ccc(Br)cc1CNCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C20H24BrN3O/c1-14(2)25-19-10-9-16(21)12-15(19)13-22-11-5-8-20-23-17-6-3-4-7-18(17)24-20/h3-4,6-7,9-10,12,14,22H,5,8,11,13H2,1-2H3,(H,23,24)
InChIKeyJRVUPGZKBTZRMH-UHFFFAOYSA-N
XLogP4.84
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 54.84
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-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528632
2-(1H-benzimidazol-2-yl)-N-[(5-bromo-3-methoxy-2-propan-2-yloxyphenyl)methyl]ethanamine
CID 66527310
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-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 66528592
2-(1H-benzimidazol-2-yl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 66527326
N-[3-(1H-benzimidazol-2-yl)propyl]-3-methylbutan-1-amine
CID 83961836
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-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 66537940
3-(1H-benzimidazol-2-yl)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 66528964
3-(1H-benzimidazol-2-yl)-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]propan-1-amine
CID 66529005
1-N-[3-(1H-benzimidazol-2-yl)propyl]propane-1,2-diamine
CID 83961835
N-[3-(1H-benzimidazol-2-yl)propyl]butan-1-amine
CID 83961810

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 66529073) is 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine is CC(C)Oc1ccc(Br)cc1CNCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is JRVUPGZKBTZRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O/c1-14(2)25-19-10-9-16(21)12-15(19)13-22-11-5-8-20-23-17-6-3-4-7-18(17)24-20/h3-4,6-7,9-10,12,14,22H,5,8,11,13H2,1-2H3,(H,23,24).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine?
3-(1H-benzimidazol-2-yl)-N-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 402.34 g/mol, XLogP of 4.84, 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-[(5-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 66529073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).