(2S)-2-amino-1-(4-chlorophenyl)butan-1-one

C10H12ClNO — CID 779152

IUPAC(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
SMILESCC[C@H](N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m0/s1
InChIKeyPDNICASLNUMGMR-VIFPVBQESA-N
MW197.67 g/mol
LogP2.26
Rot. Bonds3

About (2S)-2-amino-1-(4-chlorophenyl)butan-1-one

(2S)-2-amino-1-(4-chlorophenyl)butan-1-one (PubChem CID 779152) has the molecular formula C10H12ClNO and a molecular weight of 197.67 g/mol. Its IUPAC name is (2S)-2-amino-1-(4-chlorophenyl)butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
PubChem CID779152
Molecular FormulaC10H12ClNO
Molecular Weight197.67 g/mol
Exact Mass197.06
IUPAC Name(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
SMILESCC[C@H](N)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H12ClNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m0/s1
InChIKeyPDNICASLNUMGMR-VIFPVBQESA-N
XLogP2.26
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.67
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
2-amino-1-(4-hydroxyphenyl)butan-1-one;hydrochloride
CID 86601556
2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
2-amino-1-(3-chloro-4-methylphenyl)butan-1-one
CID 107561317
[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]azanium
CID 7393173
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
2-amino-1-(3,4-dihydroxyphenyl)butan-1-one
CID 82400550
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
1-(4-chlorophenyl)-2-nitrobutan-1-one
CID 11601047
1-(4-chlorophenyl)-2-(ethylamino)butan-1-one;hydrochloride
CID 169436410
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-(4-chlorophenyl)butan-1-one?
The IUPAC name of (2S)-2-amino-1-(4-chlorophenyl)butan-1-one (CID 779152) is (2S)-2-amino-1-(4-chlorophenyl)butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-(4-chlorophenyl)butan-1-one?
The canonical SMILES for (2S)-2-amino-1-(4-chlorophenyl)butan-1-one is CC[C@H](N)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-amino-1-(4-chlorophenyl)butan-1-one?
The InChIKey is PDNICASLNUMGMR-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12ClNO/c1-2-9(12)10(13)7-3-5-8(11)6-4-7/h3-6,9H,2,12H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-1-(4-chlorophenyl)butan-1-one?
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one has a molecular weight of 197.67 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-(4-chlorophenyl)butan-1-one is sourced from PubChem (CID 779152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).