1-(4-bromophenyl)pent-4-yn-2-amine

C11H12BrN — CID 62232609

IUPAC1-(4-bromophenyl)pent-4-yn-2-amine
SMILESC#CCC(N)Cc1ccc(Br)cc1
InChIInChI=1S/C11H12BrN/c1-2-3-11(13)8-9-4-6-10(12)7-5-9/h1,4-7,11H,3,8,13H2
InChIKeyPVNKJEICOMYWAH-UHFFFAOYSA-N
MW238.13 g/mol
LogP2.34
Rot. Bonds3

About 1-(4-bromophenyl)pent-4-yn-2-amine

1-(4-bromophenyl)pent-4-yn-2-amine (PubChem CID 62232609) has the molecular formula C11H12BrN and a molecular weight of 238.13 g/mol. Its IUPAC name is 1-(4-bromophenyl)pent-4-yn-2-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)pent-4-yn-2-amine
PubChem CID62232609
Molecular FormulaC11H12BrN
Molecular Weight238.13 g/mol
Exact Mass237.02
IUPAC Name1-(4-bromophenyl)pent-4-yn-2-amine
SMILESC#CCC(N)Cc1ccc(Br)cc1
InChIInChI=1S/C11H12BrN/c1-2-3-11(13)8-9-4-6-10(12)7-5-9/h1,4-7,11H,3,8,13H2
InChIKeyPVNKJEICOMYWAH-UHFFFAOYSA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.13
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromophenyl)pent-4-yn-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

1-(4-bromophenyl)-N-methylpent-4-yn-2-amine
CID 62234248
(2S)-1-(4-bromophenyl)pentan-2-amine
CID 104932340
1-(2-bromophenyl)pent-4-yn-2-amine
CID 62828473
(4-bromophenyl)methyl 2-aminopent-4-ynoate
CID 82823834
3-amino-4-(4-bromophenyl)butan-1-ol;hydrochloride
CID 69162278
1-(4-bromophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 60818442
1-(4-bromophenyl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 63411923
1-(4-bromophenyl)-5,5-dimethylhexan-2-amine
CID 62606824
1-(4-bromophenyl)-3-(5-bromothiophen-2-yl)propan-2-amine
CID 55095389
2-(4-bromophenyl)-1-fluoroethanol
CID 163366125
ethyl (3R)-3-amino-4-(4-bromophenyl)butanoate
CID 59607859
1-(4-bromophenyl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103214570

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)pent-4-yn-2-amine?
The IUPAC name of 1-(4-bromophenyl)pent-4-yn-2-amine (CID 62232609) is 1-(4-bromophenyl)pent-4-yn-2-amine.
What is the SMILES notation for 1-(4-bromophenyl)pent-4-yn-2-amine?
The canonical SMILES for 1-(4-bromophenyl)pent-4-yn-2-amine is C#CCC(N)Cc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)pent-4-yn-2-amine?
The InChIKey is PVNKJEICOMYWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN/c1-2-3-11(13)8-9-4-6-10(12)7-5-9/h1,4-7,11H,3,8,13H2.
What are the key properties of 1-(4-bromophenyl)pent-4-yn-2-amine?
1-(4-bromophenyl)pent-4-yn-2-amine has a molecular weight of 238.13 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)pent-4-yn-2-amine is sourced from PubChem (CID 62232609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).