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

C10H12ClNO — CID 118838029

IUPAC1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
SMILESCc1cc(CC(=O)CCl)ccc1N
InChIInChI=1S/C10H12ClNO/c1-7-4-8(2-3-10(7)12)5-9(13)6-11/h2-4H,5-6,12H2,1H3
InChIKeyUNYHJOUBICBARI-UHFFFAOYSA-N
MW197.66 g/mol
LogP1.93
Rot. Bonds3

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

1-(4-amino-3-methylphenyl)-3-chloropropan-2-one (PubChem CID 118838029) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
PubChem CID118838029
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name1-(4-amino-3-methylphenyl)-3-chloropropan-2-one
SMILESCc1cc(CC(=O)CCl)ccc1N
InChIInChI=1S/C10H12ClNO/c1-7-4-8(2-3-10(7)12)5-9(13)6-11/h2-4H,5-6,12H2,1H3
InChIKeyUNYHJOUBICBARI-UHFFFAOYSA-N
XLogP1.93
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 51.93
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

1-(4-amino-3-sulfanylphenyl)-3-chloropropan-2-one
CID 130849043
methyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134635123
1-chloro-3-(4-methyl-3-sulfanylphenyl)propan-2-one
CID 131010200
1-chloro-3-(4-methoxy-3-methylphenyl)propan-2-one
CID 134627536
methyl 2-amino-4-(3-chloro-2-oxopropyl)benzoate
CID 134648563
ethyl 4-(3-chloro-2-oxopropyl)-2-methylbenzoate
CID 134614553
4-(chloromethyl)-2-methylaniline
CID 15510059
N-[5-(3-chloro-2-oxopropyl)-2-methylphenyl]methanesulfonamide
CID 59878668
4-(aminomethyl)-2-methylaniline
CID 18727732
(E)-3-[4-(3-chloro-2-oxopropyl)-2-methylphenyl]prop-2-enoic acid
CID 134627537
1-[3-(bromomethyl)-4-ethylphenyl]-3-chloropropan-2-one
CID 131573477
1-[3-amino-4-(trifluoromethylsulfanyl)phenyl]-3-chloropropan-2-one
CID 118832405

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one?
The IUPAC name of 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one (CID 118838029) is 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one?
The canonical SMILES for 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one is Cc1cc(CC(=O)CCl)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one?
The InChIKey is UNYHJOUBICBARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-7-4-8(2-3-10(7)12)5-9(13)6-11/h2-4H,5-6,12H2,1H3.
What are the key properties of 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one?
1-(4-amino-3-methylphenyl)-3-chloropropan-2-one has a molecular weight of 197.66 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)-3-chloropropan-2-one is sourced from PubChem (CID 118838029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).