1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine

C14H17BrClN — CID 105037408

IUPAC1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cccc(Br)c1Cl
InChIInChI=1S/C14H17BrClN/c1-3-5-6-10-13(17-4-2)11-8-7-9-12(15)14(11)16/h7-9,13,17H,4,6,10H2,1-2H3
InChIKeyKXBLSPARPQVOKM-UHFFFAOYSA-N
MW314.65 g/mol
LogP4.56
Rot. Bonds5

About 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine

1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine (PubChem CID 105037408) has the molecular formula C14H17BrClN and a molecular weight of 314.65 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
PubChem CID105037408
Molecular FormulaC14H17BrClN
Molecular Weight314.65 g/mol
Exact Mass313.02
IUPAC Name1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
SMILESCC#CCCC(NCC)c1cccc(Br)c1Cl
InChIInChI=1S/C14H17BrClN/c1-3-5-6-10-13(17-4-2)11-8-7-9-12(15)14(11)16/h7-9,13,17H,4,6,10H2,1-2H3
InChIKeyKXBLSPARPQVOKM-UHFFFAOYSA-N
XLogP4.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-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-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine
CID 115819947
1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
CID 115819876
1-(3-bromo-2-chlorophenyl)-N-ethyl-5,5,5-trifluoropentan-1-amine
CID 105024138
1-(2,5-dibromophenyl)-N-ethylhex-4-yn-1-amine
CID 105037425
N-ethyl-1-naphthalen-1-ylhex-4-yn-1-amine
CID 104805323
1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
CID 115819466
1-(3-bromo-2-chlorophenyl)-N-propylpentan-1-amine
CID 115832972
1-(4-chloro-2,5-difluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037119
1-(2,5-dibromothiophen-3-yl)-N-ethylhex-4-yn-1-amine
CID 107969050
1-(5-chloro-2-iodophenyl)-N-ethylhex-4-yn-1-amine
CID 114030253
1-(2-chloro-6-fluorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037136
1-[2-bromo-5-(trifluoromethyl)phenyl]-N-ethylhex-4-yn-1-amine
CID 105037112

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine (CID 105037408) is 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine is CC#CCCC(NCC)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine?
The InChIKey is KXBLSPARPQVOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN/c1-3-5-6-10-13(17-4-2)11-8-7-9-12(15)14(11)16/h7-9,13,17H,4,6,10H2,1-2H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine?
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine has a molecular weight of 314.65 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine is sourced from PubChem (CID 105037408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).