N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine

C14H18BrN — CID 115725334

IUPACN-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(CC)c1cccc(Br)c1
InChIInChI=1S/C14H18BrN/c1-4-7-11(3)16-14(5-2)12-8-6-9-13(15)10-12/h1,6,8-11,14,16H,5,7H2,2-3H3
InChIKeyPIEICTLHYCUHBE-UHFFFAOYSA-N
MW280.21 g/mol
LogP3.90
Rot. Bonds5

About N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine

N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine (PubChem CID 115725334) has the molecular formula C14H18BrN and a molecular weight of 280.21 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine
PubChem CID115725334
Molecular FormulaC14H18BrN
Molecular Weight280.21 g/mol
Exact Mass279.06
IUPAC NameN-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine
SMILESC#CCC(C)NC(CC)c1cccc(Br)c1
InChIInChI=1S/C14H18BrN/c1-4-7-11(3)16-14(5-2)12-8-6-9-13(15)10-12/h1,6,8-11,14,16H,5,7H2,2-3H3
InChIKeyPIEICTLHYCUHBE-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.21
LogP ≤ 53.90
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]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

N-[1-(3-bromophenyl)propyl]butan-2-amine
CID 43756359
N-[1-(3-bromophenyl)propyl]but-3-yn-2-amine
CID 114415261
3-N-[1-(3-bromophenyl)propyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 54963370
1-(3-bromophenyl)-N-propylbut-3-yn-1-amine
CID 62235331
1-bromo-3-hept-1-yn-4-ylbenzene
CID 83924032
1-(3-bromophenyl)-N-[(1S)-1-(3-methylphenyl)ethyl]propan-1-amine
CID 81363349
3-[1-(3-bromophenyl)propylamino]-2-methylbutan-1-ol
CID 113262006
1-(3-bromophenyl)-N-(1-morpholin-4-ylpropan-2-yl)propan-1-amine
CID 43779491
1-(4-bromophenyl)-N-[1-(3-bromophenyl)ethyl]propan-1-amine
CID 43673216
N-[1-(3-bromophenyl)propyl]but-2-yn-1-amine
CID 115897043
1-(3-bromophenyl)-N-[(1R)-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 81351033
N-[1-(2,3-dihydro-1-benzofuran-5-yl)propyl]pent-4-yn-2-amine
CID 115725246

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine?
The IUPAC name of N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine (CID 115725334) is N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine?
The canonical SMILES for N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine is C#CCC(C)NC(CC)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine?
The InChIKey is PIEICTLHYCUHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN/c1-4-7-11(3)16-14(5-2)12-8-6-9-13(15)10-12/h1,6,8-11,14,16H,5,7H2,2-3H3.
What are the key properties of N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine?
N-[1-(3-bromophenyl)propyl]pent-4-yn-2-amine has a molecular weight of 280.21 g/mol, XLogP of 3.90, 5 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]pent-4-yn-2-amine is sourced from PubChem (CID 115725334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).