3-amino-4-(4-chloro-2-methylphenyl)butan-2-one

C11H14ClNO — CID 83639669

IUPAC3-amino-4-(4-chloro-2-methylphenyl)butan-2-one
SMILESCC(=O)C(N)Cc1ccc(Cl)cc1C
InChIInChI=1S/C11H14ClNO/c1-7-5-10(12)4-3-9(7)6-11(13)8(2)14/h3-5,11H,6,13H2,1-2H3
InChIKeyJNGUJDVLBMQFKY-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.11
Rot. Bonds3

About 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one

3-amino-4-(4-chloro-2-methylphenyl)butan-2-one (PubChem CID 83639669) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name3-amino-4-(4-chloro-2-methylphenyl)butan-2-one
PubChem CID83639669
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name3-amino-4-(4-chloro-2-methylphenyl)butan-2-one
SMILESCC(=O)C(N)Cc1ccc(Cl)cc1C
InChIInChI=1S/C11H14ClNO/c1-7-5-10(12)4-3-9(7)6-11(13)8(2)14/h3-5,11H,6,13H2,1-2H3
InChIKeyJNGUJDVLBMQFKY-UHFFFAOYSA-N
XLogP2.11
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-2-methylphenyl)methyl acetate
CID 91715961
2-amino-3-(4-chloro-2-hydroxyphenyl)propanoic acid
CID 82613831
(2R)-2-amino-3-(4-chloro-2-methoxyphenyl)propanoic acid
CID 96802774
3-[2-(2-amino-2-carboxyethyl)-4-chlorophenyl]-2-methylpropanoic acid
CID 18956360
N-[(4-chloro-2-methylphenyl)methyl]acetamide
CID 67968204
4-chloro-1-(iodomethyl)-2-methylbenzene
CID 91883696
(2S)-2-amino-3-(2,5-dichlorophenyl)propanoic acid;hydrochloride
CID 71741657
3-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanoic acid
CID 133245513
(2R)-3-(4-chloro-2-methylphenyl)-2-(4-chlorophenoxy)propanoic acid
CID 100537024
(2S)-2-amino-3-[4-[[N'-[(4-chloro-2-methylphenyl)methyl]carbamimidoyl]carbamoyl]phenyl]propanoic acid
CID 118138801
(4-chloro-2-methylphenyl)methylcarbamic acid
CID 68522575
ethyl 2-amino-3-(2-amino-5-chlorophenyl)propanoate
CID 170884905

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one?
The IUPAC name of 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one (CID 83639669) is 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one.
What is the SMILES notation for 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one?
The canonical SMILES for 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one is CC(=O)C(N)Cc1ccc(Cl)cc1C.
What is the InChIKey of 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one?
The InChIKey is JNGUJDVLBMQFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-7-5-10(12)4-3-9(7)6-11(13)8(2)14/h3-5,11H,6,13H2,1-2H3.
What are the key properties of 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one?
3-amino-4-(4-chloro-2-methylphenyl)butan-2-one has a molecular weight of 211.69 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chloro-2-methylphenyl)butan-2-one is sourced from PubChem (CID 83639669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).