N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine

C13H16BrN — CID 115897043

IUPACN-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
SMILESCC#CCNC(CC)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN/c1-3-5-9-15-13(4-2)11-7-6-8-12(14)10-11/h6-8,10,13,15H,4,9H2,1-2H3
InChIKeyVCWLOXOKRSRAAY-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.51
Rot. Bonds4

About N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine

N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine (PubChem CID 115897043) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
PubChem CID115897043
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC NameN-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
SMILESCC#CCNC(CC)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN/c1-3-5-9-15-13(4-2)11-7-6-8-12(14)10-11/h6-8,10,13,15H,4,9H2,1-2H3
InChIKeyVCWLOXOKRSRAAY-UHFFFAOYSA-N
XLogP3.51
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 ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[1-(3-bromophenyl)propyl]but-2-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

N-[1-(3-fluorophenyl)propyl]but-2-yn-1-amine
CID 114871834
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
1-(3-bromophenyl)-N-propylhex-4-yn-1-amine
CID 113455212
N-[1-(3-bromophenyl)propyl]butan-1-amine
CID 43759360
(2R)-1-[[(1R)-1-(3-bromophenyl)propyl]amino]propan-2-ol
CID 93288110
3-[1-(3-bromophenyl)propylamino]-1,1-difluoropropan-2-ol
CID 113262546
1-(3-bromophenyl)hex-4-ynylhydrazine
CID 105198062
1-[1-(3-bromophenyl)propylamino]-2-methylpropan-2-ol
CID 65103778
N-[1-(3-bromophenyl)propyl]butan-2-amine
CID 43756359
N-[1-(3-bromophenyl)propyl]-3-methylbut-2-en-1-amine
CID 106180252
1-(3-bromophenyl)-N-(2-phenylethyl)propan-1-amine
CID 43761869
N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine
CID 114415261

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine?
The IUPAC name of N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine (CID 115897043) is N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine is CC#CCNC(CC)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine?
The InChIKey is VCWLOXOKRSRAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-3-5-9-15-13(4-2)11-7-6-8-12(14)10-11/h6-8,10,13,15H,4,9H2,1-2H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine?
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine has a molecular weight of 266.18 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine is sourced from PubChem (CID 115897043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).