3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine

C14H15BrN2 — CID 54965501

IUPAC3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2/c1-10(11-5-7-12(15)8-6-11)17-14-4-2-3-13(16)9-14/h2-10,17H,16H2,1H3
InChIKeyIRDSSIHKCUYWRE-UHFFFAOYSA-N
MW291.19 g/mol
LogP4.20
Rot. Bonds3

About 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine

3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine (PubChem CID 54965501) has the molecular formula C14H15BrN2 and a molecular weight of 291.19 g/mol. Its IUPAC name is 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine
PubChem CID54965501
Molecular FormulaC14H15BrN2
Molecular Weight291.19 g/mol
Exact Mass290.04
IUPAC Name3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine
SMILESCC(Nc1cccc(N)c1)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrN2/c1-10(11-5-7-12(15)8-6-11)17-14-4-2-3-13(16)9-14/h2-10,17H,16H2,1H3
InChIKeyIRDSSIHKCUYWRE-UHFFFAOYSA-N
XLogP4.20
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.19
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine 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

3-[1-(4-bromophenyl)ethylamino]phenol
CID 43206955
3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 43524021
1-N-[1-(4-bromophenyl)ethyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115375943
3-[1-(4-bromophenyl)ethylamino]benzenesulfonamide
CID 43102327
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392
3-N-(1-thiophen-3-ylethyl)benzene-1,3-diamine
CID 62841671
N-[1-(4-bromophenyl)ethyl]naphthalen-2-amine
CID 43680266
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994
ethyl 3-[1-(4-bromophenyl)ethylamino]benzoate
CID 43321951
3-[1-(4-bromophenyl)ethyl]aniline
CID 155293877
1-[3-[1-(4-aminophenyl)ethylamino]phenyl]ethanol;hydrochloride
CID 175239295
4-bromo-N-[1-(4-bromophenyl)ethyl]-3,5-dimethylaniline
CID 107572230

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine?
The IUPAC name of 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine (CID 54965501) is 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine is CC(Nc1cccc(N)c1)c1ccc(Br)cc1.
What is the InChIKey of 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine?
The InChIKey is IRDSSIHKCUYWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2/c1-10(11-5-7-12(15)8-6-11)17-14-4-2-3-13(16)9-14/h2-10,17H,16H2,1H3.
What are the key properties of 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine?
3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine has a molecular weight of 291.19 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-bromophenyl)ethyl]benzene-1,3-diamine is sourced from PubChem (CID 54965501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).