1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine

C14H17BrClN — CID 115819947

IUPAC1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1cccc(Br)c1Cl
InChIInChI=1S/C14H17BrClN/c1-3-5-9-13(17-10-4-2)11-7-6-8-12(15)14(11)16/h6-8,13,17H,4,9-10H2,1-2H3
InChIKeyCNWHGMOTPLCKBV-UHFFFAOYSA-N
MW314.65 g/mol
LogP4.56
Rot. Bonds5

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

1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine (PubChem CID 115819947) has the molecular formula C14H17BrClN and a molecular weight of 314.65 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine
PubChem CID115819947
Molecular FormulaC14H17BrClN
Molecular Weight314.65 g/mol
Exact Mass313.02
IUPAC Name1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1cccc(Br)c1Cl
InChIInChI=1S/C14H17BrClN/c1-3-5-9-13(17-10-4-2)11-7-6-8-12(15)14(11)16/h6-8,13,17H,4,9-10H2,1-2H3
InChIKeyCNWHGMOTPLCKBV-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'}

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Related Compounds

1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
CID 115819876
1-(3-bromo-2-chlorophenyl)-N-propylpentan-1-amine
CID 115832972
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
CID 115819466
1-(2,6-difluorophenyl)-N-propylpent-3-yn-1-amine
CID 79522889
1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005563
N-[1-(3-bromo-2-chlorophenyl)-2-(2,5-dimethylpyrazol-3-yl)ethyl]propan-1-amine
CID 104996392
1-(3-chlorothiophen-2-yl)-N-propylpent-3-yn-1-amine
CID 115819887
1-(2,3-dichlorophenyl)-N-propylpropan-1-amine
CID 62790875
1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 115819172
1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine
CID 114330852
1-(3-bromo-2-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107952556

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine (CID 115819947) is 1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine is CC#CCC(NCCC)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine?
The InChIKey is CNWHGMOTPLCKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN/c1-3-5-9-13(17-10-4-2)11-7-6-8-12(15)14(11)16/h6-8,13,17H,4,9-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine?
1-(3-bromo-2-chlorophenyl)-N-propylpent-3-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-propylpent-3-yn-1-amine is sourced from PubChem (CID 115819947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).