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

C12H13BrClN — CID 115819876

IUPAC1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)c1cccc(Br)c1Cl
InChIInChI=1S/C12H13BrClN/c1-3-4-8-11(15-2)9-6-5-7-10(13)12(9)14/h5-7,11,15H,8H2,1-2H3
InChIKeyPDZISRJPROZHKE-UHFFFAOYSA-N
MW286.60 g/mol
LogP3.78
Rot. Bonds3

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

1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine (PubChem CID 115819876) has the molecular formula C12H13BrClN and a molecular weight of 286.60 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
PubChem CID115819876
Molecular FormulaC12H13BrClN
Molecular Weight286.60 g/mol
Exact Mass284.99
IUPAC Name1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine
SMILESCC#CCC(NC)c1cccc(Br)c1Cl
InChIInChI=1S/C12H13BrClN/c1-3-4-8-11(15-2)9-6-5-7-10(13)12(9)14/h5-7,11,15H,8H2,1-2H3
InChIKeyPDZISRJPROZHKE-UHFFFAOYSA-N
XLogP3.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 115819172
1-(3-bromo-2-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107952556
1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine
CID 115819947
2-(3-bromo-2-chlorophenyl)-2-(methylamino)ethanol
CID 130041390
1-(3-bromo-2-chlorophenyl)-N-ethylhex-4-yn-1-amine
CID 105037408
1-(3-bromo-2-chlorophenyl)-2-methoxy-N-methylethanamine
CID 105008942
1-(3-bromo-2-chlorophenyl)-4-methoxy-N-methylbutan-1-amine
CID 105055045
1-(2-chlorofuran-3-yl)-N-methylpent-3-yn-1-amine
CID 106691599
1-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
CID 115819466
1-(3-bromo-2-chlorophenyl)-2-(4-fluoro-2-methylphenyl)-N-methylethanamine
CID 105051201
1-(3-bromo-2-chlorophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 115864754
1-(3-bromo-2-chlorophenyl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997166

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine (CID 115819876) is 1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine is CC#CCC(NC)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine?
The InChIKey is PDZISRJPROZHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN/c1-3-4-8-11(15-2)9-6-5-7-10(13)12(9)14/h5-7,11,15H,8H2,1-2H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine?
1-(3-bromo-2-chlorophenyl)-N-methylpent-3-yn-1-amine has a molecular weight of 286.60 g/mol, XLogP of 3.78, 3 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-methylpent-3-yn-1-amine is sourced from PubChem (CID 115819876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).