1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine

C13H16BrN — CID 114976919

IUPAC1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1ccc(Br)cc1C
InChIInChI=1S/C13H16BrN/c1-4-6-13(15-5-2)12-8-7-11(14)9-10(12)3/h1,7-9,13,15H,5-6H2,2-3H3
InChIKeyZFKLPNRHTWUIFW-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.43
Rot. Bonds4

About 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine

1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine (PubChem CID 114976919) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
PubChem CID114976919
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine
SMILESC#CCC(NCC)c1ccc(Br)cc1C
InChIInChI=1S/C13H16BrN/c1-4-6-13(15-5-2)12-8-7-11(14)9-10(12)3/h1,7-9,13,15H,5-6H2,2-3H3
InChIKeyZFKLPNRHTWUIFW-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-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

1-(2,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 114977656
1-(4-bromo-2-methylphenyl)-2-(2,5-dimethylphenyl)-N-ethylethanamine
CID 63527968
1-(2-bromophenyl)-N-ethylbut-3-yn-1-amine
CID 62234979
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787
1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114977880
1-(4-bromo-2-methylphenyl)-N-ethyl-2-(4-fluorophenyl)ethanamine
CID 63527393
1-(5-bromo-2-methylphenyl)-N-ethylhex-5-yn-1-amine
CID 105033738
1-(3,5-dibromophenyl)-N-ethylbut-3-yn-1-amine
CID 107973342
1-(4-bromo-2-methylphenyl)-N-methylhex-5-yn-1-amine
CID 105033715
1-(4-bromo-2-methylphenyl)-2-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106867000
1-(4-bromo-2-methylphenyl)-2-(2,4-dichlorophenyl)-N-ethylethanamine
CID 115839880
N-ethyl-1-(2-methyl-3-pyridinyl)but-3-yn-1-amine
CID 105077584

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine (CID 114976919) is 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine is C#CCC(NCC)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine?
The InChIKey is ZFKLPNRHTWUIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-4-6-13(15-5-2)12-8-7-11(14)9-10(12)3/h1,7-9,13,15H,5-6H2,2-3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine?
1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine has a molecular weight of 266.18 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-N-ethylbut-3-yn-1-amine is sourced from PubChem (CID 114976919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).