1-(3-amino-4-methylphenyl)-1-chloropropan-2-one

C10H12ClNO — CID 118815436

IUPAC1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(C)c(N)c1
InChIInChI=1S/C10H12ClNO/c1-6-3-4-8(5-9(6)12)10(11)7(2)13/h3-5,10H,12H2,1-2H3
InChIKeyVSIFARXQGNUSED-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.45
Rot. Bonds2

About 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one

1-(3-amino-4-methylphenyl)-1-chloropropan-2-one (PubChem CID 118815436) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one.

Molecular Properties

Compound Name1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
PubChem CID118815436
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name1-(3-amino-4-methylphenyl)-1-chloropropan-2-one
SMILESCC(=O)C(Cl)c1ccc(C)c(N)c1
InChIInChI=1S/C10H12ClNO/c1-6-3-4-8(5-9(6)12)10(11)7(2)13/h3-5,10H,12H2,1-2H3
InChIKeyVSIFARXQGNUSED-UHFFFAOYSA-N
XLogP2.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(1-chloro-2-oxopropyl)-2-methylphenyl]acetic acid
CID 131309760
1-[3-amino-4-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131092418
1-chloro-1-(3-methoxy-4-methylphenyl)propan-2-one
CID 130894180
1-chloro-1-(3,5-diaminophenyl)propan-2-one
CID 131191279
1-[4-(bromomethyl)-3-methylphenyl]-1-chloropropan-2-one
CID 118826731
N-[4-(3-amino-4-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171882789
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-methyl-5-propan-2-ylaniline;hydrochloride
CID 70565459
(R)-(3-amino-4-methylphenyl)-(3,4-dimethylphenyl)methanol
CID 100804028
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate
CID 62224922
5-(1-fluoroethyl)-2-methylaniline
CID 84649805
1-chloro-1-(4-chloro-3-ethylphenyl)propan-2-one
CID 131057719

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one?
The IUPAC name of 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one (CID 118815436) is 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one.
What is the SMILES notation for 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one?
The canonical SMILES for 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one is CC(=O)C(Cl)c1ccc(C)c(N)c1.
What is the InChIKey of 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one?
The InChIKey is VSIFARXQGNUSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-6-3-4-8(5-9(6)12)10(11)7(2)13/h3-5,10H,12H2,1-2H3.
What are the key properties of 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one?
1-(3-amino-4-methylphenyl)-1-chloropropan-2-one has a molecular weight of 197.66 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-methylphenyl)-1-chloropropan-2-one is sourced from PubChem (CID 118815436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).