1-(4-amino-3-methylphenyl)prop-2-en-1-one

C10H11NO — CID 116553934

IUPAC1-(4-amino-3-methylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C10H11NO/c1-3-10(12)8-4-5-9(11)7(2)6-8/h3-6H,1,11H2,2H3
InChIKeyIBECHSVLSZLYDT-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.95
Rot. Bonds2

About 1-(4-amino-3-methylphenyl)prop-2-en-1-one

1-(4-amino-3-methylphenyl)prop-2-en-1-one (PubChem CID 116553934) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)prop-2-en-1-one
PubChem CID116553934
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name1-(4-amino-3-methylphenyl)prop-2-en-1-one
SMILESC=CC(=O)c1ccc(N)c(C)c1
InChIInChI=1S/C10H11NO/c1-3-10(12)8-4-5-9(11)7(2)6-8/h3-6H,1,11H2,2H3
InChIKeyIBECHSVLSZLYDT-UHFFFAOYSA-N
XLogP1.95
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
1-[4-(2-methyl-4-prop-2-enoylphenyl)phenyl]prop-2-en-1-one
CID 141321542
4-amino-3-methyl-N-oxobenzamide
CID 89119624
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
(4-amino-3-methylphenyl)-(5-methylfuran-3-yl)methanone
CID 114823601
1-(4-amino-3-methylphenyl)-2-chloropropan-1-one
CID 118832418
4-amino-3-hydroxybenzoic acid;4-amino-3-methylbenzoic acid
CID 70365810
(2-amino-4-prop-2-enoylphenyl) cyanate
CID 154304969
(4-amino-3-methylphenyl)-(4-phenylphenyl)methanone
CID 91678510
2-methyl-4-[(Z)-1-methylsulfanylprop-1-enyl]aniline
CID 143935296
4-(4-amino-3-methylphenyl)benzoic acid
CID 23005198
ethyl 4-prop-2-enoylbenzoate
CID 14093547

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-amino-3-methylphenyl)prop-2-en-1-one (CID 116553934) is 1-(4-amino-3-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-amino-3-methylphenyl)prop-2-en-1-one is C=CC(=O)c1ccc(N)c(C)c1.
What is the InChIKey of 1-(4-amino-3-methylphenyl)prop-2-en-1-one?
The InChIKey is IBECHSVLSZLYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-3-10(12)8-4-5-9(11)7(2)6-8/h3-6H,1,11H2,2H3.
What are the key properties of 1-(4-amino-3-methylphenyl)prop-2-en-1-one?
1-(4-amino-3-methylphenyl)prop-2-en-1-one has a molecular weight of 161.20 g/mol, XLogP of 1.95, 2 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)prop-2-en-1-one is sourced from PubChem (CID 116553934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).