4-N-(2-bromoethyl)benzene-1,4-diamine

C8H11BrN2 — CID 70360117

IUPAC4-N-(2-bromoethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCBr)cc1
InChIInChI=1S/C8H11BrN2/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,11H,5-6,10H2
InChIKeyCLFVCJNOTPYTPN-UHFFFAOYSA-N
MW215.09 g/mol
LogP2.08
Rot. Bonds3

About 4-N-(2-bromoethyl)benzene-1,4-diamine

4-N-(2-bromoethyl)benzene-1,4-diamine (PubChem CID 70360117) has the molecular formula C8H11BrN2 and a molecular weight of 215.09 g/mol. Its IUPAC name is 4-N-(2-bromoethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-bromoethyl)benzene-1,4-diamine
PubChem CID70360117
Molecular FormulaC8H11BrN2
Molecular Weight215.09 g/mol
Exact Mass214.01
IUPAC Name4-N-(2-bromoethyl)benzene-1,4-diamine
SMILESNc1ccc(NCCBr)cc1
InChIInChI=1S/C8H11BrN2/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,11H,5-6,10H2
InChIKeyCLFVCJNOTPYTPN-UHFFFAOYSA-N
XLogP2.08
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.09
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-(2-bromoethyl)benzene-1,4-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

N-(2-bromoethyl)-4-chloroaniline;hydrochloride
CID 21443144
4-N-(2-nitrosoethyl)benzene-1,4-diamine
CID 131970603
4-N-[3-[4-(ethylamino)anilino]propyl]benzene-1,4-diamine
CID 163689454
4-N-(6-aminohexyl)benzene-1,4-diamine
CID 150601904
3-(4-aminoanilino)propanenitrile
CID 54494405
4-N-[4-(4-aminophenyl)butyl]benzene-1,4-diamine
CID 58212339
4-N-(2-methylsulfonylethyl)benzene-1,4-diamine
CID 23104459
4-N-(2-methoxyethyl)benzene-1,4-diamine;hydrochloride
CID 68602874
tris[3-(4-aminoanilino)propyl]-methylazanium
CID 163610108
2-(4-aminoanilino)ethyl-trimethylazanium;iodide;hydrochloride
CID 22155037
4-N-(2,2-difluoropropyl)benzene-1,4-diamine
CID 154216911
1-N,5-N-bis(4-aminophenyl)-3-N,3-N-dimethylpentane-1,3,5-triamine
CID 58794813

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromoethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(2-bromoethyl)benzene-1,4-diamine (CID 70360117) is 4-N-(2-bromoethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-bromoethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(2-bromoethyl)benzene-1,4-diamine is Nc1ccc(NCCBr)cc1.
What is the InChIKey of 4-N-(2-bromoethyl)benzene-1,4-diamine?
The InChIKey is CLFVCJNOTPYTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4,11H,5-6,10H2.
What are the key properties of 4-N-(2-bromoethyl)benzene-1,4-diamine?
4-N-(2-bromoethyl)benzene-1,4-diamine has a molecular weight of 215.09 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromoethyl)benzene-1,4-diamine is sourced from PubChem (CID 70360117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).