3-chloro-N-(1-phenylethyl)propanamide

C11H14ClNO — CID 3062198

IUPAC3-chloro-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCCl)c1ccccc1
InChIInChI=1S/C11H14ClNO/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyXMIFWHHFOCEJRN-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.49
Rot. Bonds4

About 3-chloro-N-(1-phenylethyl)propanamide

3-chloro-N-(1-phenylethyl)propanamide (PubChem CID 3062198) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 3-chloro-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(1-phenylethyl)propanamide
PubChem CID3062198
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name3-chloro-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)CCCl)c1ccccc1
InChIInChI=1S/C11H14ClNO/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14)
InChIKeyXMIFWHHFOCEJRN-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-phenylethyl)propanamide?
The IUPAC name of 3-chloro-N-(1-phenylethyl)propanamide (CID 3062198) is 3-chloro-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 3-chloro-N-(1-phenylethyl)propanamide?
The canonical SMILES for 3-chloro-N-(1-phenylethyl)propanamide is CC(NC(=O)CCCl)c1ccccc1.
What is the InChIKey of 3-chloro-N-(1-phenylethyl)propanamide?
The InChIKey is XMIFWHHFOCEJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-9(13-11(14)7-8-12)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,13,14).
What are the key properties of 3-chloro-N-(1-phenylethyl)propanamide?
3-chloro-N-(1-phenylethyl)propanamide has a molecular weight of 211.69 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 3062198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).