3-amino-1-chloro-4-phenylbutan-2-one

C10H12ClNO — CID 1640

IUPAC3-amino-1-chloro-4-phenylbutan-2-one
SMILESNC(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2
InChIKeyCNNSBPMDYXZFTQ-UHFFFAOYSA-N
MW197.67 g/mol
LogP1.36
Rot. Bonds4

About 3-amino-1-chloro-4-phenylbutan-2-one

3-amino-1-chloro-4-phenylbutan-2-one (PubChem CID 1640) has the molecular formula C10H12ClNO and a molecular weight of 197.67 g/mol. Its IUPAC name is 3-amino-1-chloro-4-phenylbutan-2-one.

Molecular Properties

Compound Name3-amino-1-chloro-4-phenylbutan-2-one
PubChem CID1640
Molecular FormulaC10H12ClNO
Molecular Weight197.67 g/mol
Exact Mass197.06
IUPAC Name3-amino-1-chloro-4-phenylbutan-2-one
SMILESNC(Cc1ccccc1)C(=O)CCl
InChIInChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2
InChIKeyCNNSBPMDYXZFTQ-UHFFFAOYSA-N
XLogP1.36
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-amino-1-chloro-4-phenylbutan-2-one?
The IUPAC name of 3-amino-1-chloro-4-phenylbutan-2-one (CID 1640) is 3-amino-1-chloro-4-phenylbutan-2-one.
What is the SMILES notation for 3-amino-1-chloro-4-phenylbutan-2-one?
The canonical SMILES for 3-amino-1-chloro-4-phenylbutan-2-one is NC(Cc1ccccc1)C(=O)CCl.
What is the InChIKey of 3-amino-1-chloro-4-phenylbutan-2-one?
The InChIKey is CNNSBPMDYXZFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2.
What are the key properties of 3-amino-1-chloro-4-phenylbutan-2-one?
3-amino-1-chloro-4-phenylbutan-2-one has a molecular weight of 197.67 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-chloro-4-phenylbutan-2-one is sourced from PubChem (CID 1640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).