4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one

C12H16ClNO2 — CID 116594998

IUPAC4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
SMILESCOc1cc(C(=O)C(C)CCN)ccc1Cl
InChIInChI=1S/C12H16ClNO2/c1-8(5-6-14)12(15)9-3-4-10(13)11(7-9)16-2/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyYSZJROILTMBLFR-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.52
Rot. Bonds5

About 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one

4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one (PubChem CID 116594998) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one.

Molecular Properties

Compound Name4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
PubChem CID116594998
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one
SMILESCOc1cc(C(=O)C(C)CCN)ccc1Cl
InChIInChI=1S/C12H16ClNO2/c1-8(5-6-14)12(15)9-3-4-10(13)11(7-9)16-2/h3-4,7-8H,5-6,14H2,1-2H3
InChIKeyYSZJROILTMBLFR-UHFFFAOYSA-N
XLogP2.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
1-(4-chloro-3-methoxyphenyl)-2-ethoxypentan-1-one
CID 116707900
1-(4-chloro-3-fluorophenyl)-4-methoxy-2-methylbutan-1-one
CID 107996724
1-(4-chloro-3-methoxyphenyl)ethanone
CID 18699227
3-amino-1-(3-fluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 116564462
3-amino-1-(3,4-dichlorophenyl)-2-methylpropan-1-one
CID 116564611
3-amino-1-(4-chloro-3-methoxyphenyl)propan-1-ol
CID 84784431
(2S)-2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120525982
2-[(4-chloro-3-methoxybenzoyl)amino]propanoic acid
CID 120523671
3-amino-1-(4-chloro-3-methoxyphenyl)hexan-1-one
CID 116607960
1-(4-chloro-3-fluorophenyl)-2-methylpentan-1-one
CID 107996960
1-(4-amino-3-chlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 116581862

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one?
The IUPAC name of 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one (CID 116594998) is 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one.
What is the SMILES notation for 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one?
The canonical SMILES for 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one is COc1cc(C(=O)C(C)CCN)ccc1Cl.
What is the InChIKey of 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one?
The InChIKey is YSZJROILTMBLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(5-6-14)12(15)9-3-4-10(13)11(7-9)16-2/h3-4,7-8H,5-6,14H2,1-2H3.
What are the key properties of 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one?
4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one has a molecular weight of 241.72 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chloro-3-methoxyphenyl)-2-methylbutan-1-one is sourced from PubChem (CID 116594998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).