1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine

C16H16BrN3O — CID 2990608

IUPAC1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine
SMILESNc1nc2ccccc2n1CCCOc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O/c17-12-6-8-13(9-7-12)21-11-3-10-20-15-5-2-1-4-14(15)19-16(20)18/h1-2,4-9H,3,10-11H2,(H2,18,19)
InChIKeyAWLKMCHZCZQCKC-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.85
Rot. Bonds5

About 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine

1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine (PubChem CID 2990608) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine
PubChem CID2990608
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Name1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine
SMILESNc1nc2ccccc2n1CCCOc1ccc(Br)cc1
InChIInChI=1S/C16H16BrN3O/c17-12-6-8-13(9-7-12)21-11-3-10-20-15-5-2-1-4-14(15)19-16(20)18/h1-2,4-9H,3,10-11H2,(H2,18,19)
InChIKeyAWLKMCHZCZQCKC-UHFFFAOYSA-N
XLogP3.85
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromophenyl)-1-[3-(4-methoxyphenoxy)propyl]benzimidazole
CID 17001216
3-[3-(2-aminobenzimidazol-1-yl)propoxy]benzoic acid
CID 70881430
1,3-bis[3-(4-bromophenoxy)propyl]benzimidazol-2-imine
CID 17272737
6-chloro-1-(3-phenoxypropyl)benzimidazol-2-amine
CID 115470592
5-methyl-1-(3-phenoxypropyl)benzimidazol-2-amine
CID 62378956
6-bromo-3-(3-phenoxypropyl)imidazo[4,5-b]pyridin-2-amine
CID 79279143
2-(4-bromophenyl)-1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazole
CID 17001214
6-bromo-1-(3-methoxypropyl)benzimidazol-2-amine
CID 65347072
N-fluoro-1-[3-(4-fluorophenoxy)propyl]benzimidazol-2-amine
CID 141271301
1-[(4-chlorophenoxy)methyl]benzimidazol-2-amine
CID 71137977
1-(4-bromophenyl)-4-[1-[3-(4-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004751
1-[3-(4-methoxyphenoxy)propyl]-2-propan-2-ylbenzimidazole
CID 16996549

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine?
The IUPAC name of 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine (CID 2990608) is 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine.
What is the SMILES notation for 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine?
The canonical SMILES for 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine is Nc1nc2ccccc2n1CCCOc1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine?
The InChIKey is AWLKMCHZCZQCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O/c17-12-6-8-13(9-7-12)21-11-3-10-20-15-5-2-1-4-14(15)19-16(20)18/h1-2,4-9H,3,10-11H2,(H2,18,19).
What are the key properties of 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine?
1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine has a molecular weight of 346.23 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)propyl]benzimidazol-2-amine is sourced from PubChem (CID 2990608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).