1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine

C12H13BrClN — CID 107946118

IUPAC1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine
SMILESC#CC(NCCC)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClN/c1-3-5-15-12(4-2)9-6-10(13)8-11(14)7-9/h2,6-8,12,15H,3,5H2,1H3
InChIKeyHCWYCSQDRNLIGC-UHFFFAOYSA-N
MW286.60 g/mol
LogP3.78
Rot. Bonds4

About 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine

1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine (PubChem CID 107946118) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine
PubChem CID107946118
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC Name1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine
SMILESC#CC(NCCC)c1cc(Cl)cc(Br)c1
InChIInChI=1S/C12H13BrClN/c1-3-5-15-12(4-2)9-6-10(13)8-11(14)7-9/h2,6-8,12,15H,3,5H2,1H3
InChIKeyHCWYCSQDRNLIGC-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.60
LogP ≤ 53.78
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

N-[1-(3-bromo-5-chlorophenyl)-2-ethoxyethyl]propan-1-amine
CID 114019324
1-(3-bromo-5-chlorophenyl)-N-ethylbut-3-yn-1-amine
CID 107944942
N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107950442
N-[1-(3-bromo-5-chlorophenyl)-2-pyridin-4-ylethyl]propan-1-amine
CID 107946178
N-[(3-bromo-5-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 107945816
N-[(3-bromo-5-chlorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 107945601
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128
N-[(3-bromo-5-chlorophenyl)-(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 107945889
N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 107947083
N-[1-(3-bromo-5-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 107945548
N-[1-(3-bromo-5-chlorophenyl)-2-thiophen-2-ylethyl]propan-1-amine
CID 107945448
N-[1-(3-bromo-5-chlorophenyl)-2-thiophen-3-ylethyl]propan-1-amine
CID 107945517

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine?
The IUPAC name of 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine (CID 107946118) is 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine?
The canonical SMILES for 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine is C#CC(NCCC)c1cc(Cl)cc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine?
The InChIKey is HCWYCSQDRNLIGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN/c1-3-5-15-12(4-2)9-6-10(13)8-11(14)7-9/h2,6-8,12,15H,3,5H2,1H3.
What are the key properties of 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine?
1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine has a molecular weight of 286.60 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chlorophenyl)-N-propylprop-2-yn-1-amine is sourced from PubChem (CID 107946118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).