3-(4-bromobut-1-ynyl)-4-chloroaniline

C10H9BrClN — CID 170465757

IUPAC3-(4-bromobut-1-ynyl)-4-chloroaniline
SMILESNc1ccc(Cl)c(C#CCCBr)c1
InChIInChI=1S/C10H9BrClN/c11-6-2-1-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2,6,13H2
InChIKeyOYEPFPBQLGQWQW-UHFFFAOYSA-N
MW258.55 g/mol
LogP3.06
Rot. Bonds1

About 3-(4-bromobut-1-ynyl)-4-chloroaniline

3-(4-bromobut-1-ynyl)-4-chloroaniline (PubChem CID 170465757) has the molecular formula C10H9BrClN and a molecular weight of 258.55 g/mol. Its IUPAC name is 3-(4-bromobut-1-ynyl)-4-chloroaniline.

Molecular Properties

Compound Name3-(4-bromobut-1-ynyl)-4-chloroaniline
PubChem CID170465757
Molecular FormulaC10H9BrClN
Molecular Weight258.55 g/mol
Exact Mass256.96
IUPAC Name3-(4-bromobut-1-ynyl)-4-chloroaniline
SMILESNc1ccc(Cl)c(C#CCCBr)c1
InChIInChI=1S/C10H9BrClN/c11-6-2-1-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2,6,13H2
InChIKeyOYEPFPBQLGQWQW-UHFFFAOYSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.55
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-bromobut-1-ynyl)-4-chloroaniline 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-(4-bromobut-1-ynyl)-4-chlorobenzaldehyde
CID 170465970
2-bromo-1-(4-bromobut-1-ynyl)-4-chlorobenzene
CID 170467139
2-(4-bromobut-1-ynyl)-5-fluoroaniline
CID 170465771
3-(5-bromo-2-chlorophenyl)prop-2-yne-1-thiol
CID 169487597
1-(4-bromobut-1-ynyl)-2-chloro-4-(trifluoromethoxy)benzene
CID 170466940
5-(5-amino-2-bromophenyl)pent-4-yn-1-ol
CID 166478135
2-(4-bromobut-1-ynyl)-4-methoxyaniline
CID 170466182
5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
3-(4-bromobut-1-ynyl)-2,5-dichloropyridine
CID 170465817
3-(4-bromobut-1-ynyl)-2-chloropyridine
CID 170465544
2-(4-bromobut-1-ynyl)-6-fluoroaniline
CID 170465773
4-(4-amino-2-chlorophenyl)but-3-ynenitrile
CID 170474486

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-ynyl)-4-chloroaniline?
The IUPAC name of 3-(4-bromobut-1-ynyl)-4-chloroaniline (CID 170465757) is 3-(4-bromobut-1-ynyl)-4-chloroaniline.
What is the SMILES notation for 3-(4-bromobut-1-ynyl)-4-chloroaniline?
The canonical SMILES for 3-(4-bromobut-1-ynyl)-4-chloroaniline is Nc1ccc(Cl)c(C#CCCBr)c1.
What is the InChIKey of 3-(4-bromobut-1-ynyl)-4-chloroaniline?
The InChIKey is OYEPFPBQLGQWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClN/c11-6-2-1-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2,6,13H2.
What are the key properties of 3-(4-bromobut-1-ynyl)-4-chloroaniline?
3-(4-bromobut-1-ynyl)-4-chloroaniline has a molecular weight of 258.55 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-ynyl)-4-chloroaniline is sourced from PubChem (CID 170465757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).