3-phenylpropanoyl chloride;pyridin-3-ylmethanamine

C15H17ClN2O — CID 158248172

IUPAC3-phenylpropanoyl chloride;pyridin-3-ylmethanamine
SMILESNCc1cccnc1.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C9H9ClO.C6H8N2/c10-9(11)7-6-8-4-2-1-3-5-8;7-4-6-2-1-3-8-5-6/h1-5H,6-7H2;1-3,5H,4,7H2
InChIKeyGGJQLVZKVDVSLV-UHFFFAOYSA-N
MW276.77 g/mol
LogP2.92
Rot. Bonds4

About 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine

3-phenylpropanoyl chloride;pyridin-3-ylmethanamine (PubChem CID 158248172) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine.

Molecular Properties

Compound Name3-phenylpropanoyl chloride;pyridin-3-ylmethanamine
PubChem CID158248172
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3-phenylpropanoyl chloride;pyridin-3-ylmethanamine
SMILESNCc1cccnc1.O=C(Cl)CCc1ccccc1
InChIInChI=1S/C9H9ClO.C6H8N2/c10-9(11)7-6-8-4-2-1-3-5-8;7-4-6-2-1-3-8-5-6/h1-5H,6-7H2;1-3,5H,4,7H2
InChIKeyGGJQLVZKVDVSLV-UHFFFAOYSA-N
XLogP2.92
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-phenylpropanoyl chloride
CID 90742356
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
3-pyridin-3-ylpropanoic acid;hydrochloride
CID 66648902
2-pyridin-3-ylacetyl chloride
CID 14697475
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
2-phenoxyethanamine;3-phenylpropanoyl chloride
CID 158990804
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
3-(2-phenylethyl)pyridine;hydrochloride
CID 71669595
1-(2-chlorophenyl)-3-pyridin-3-ylpropan-1-one
CID 105081413
3-phenylpropanoic acid;3-phenylpropanoyl chloride;thionyl dichloride
CID 159375897
4-phenylbutanoyl chloride
CID 11789865
1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine?
The IUPAC name of 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine (CID 158248172) is 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine.
What is the SMILES notation for 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine?
The canonical SMILES for 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine is NCc1cccnc1.O=C(Cl)CCc1ccccc1.
What is the InChIKey of 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine?
The InChIKey is GGJQLVZKVDVSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO.C6H8N2/c10-9(11)7-6-8-4-2-1-3-5-8;7-4-6-2-1-3-8-5-6/h1-5H,6-7H2;1-3,5H,4,7H2.
What are the key properties of 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine?
3-phenylpropanoyl chloride;pyridin-3-ylmethanamine has a molecular weight of 276.77 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanoyl chloride;pyridin-3-ylmethanamine is sourced from PubChem (CID 158248172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).