1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one

C11H13NO — CID 116604333

IUPAC1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(N)c1C
InChIInChI=1S/C11H13NO/c1-7(2)11(13)9-5-4-6-10(12)8(9)3/h4-6H,1,12H2,2-3H3
InChIKeyXQDAXMYSBJHPMW-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.34
Rot. Bonds2

About 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one

1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one (PubChem CID 116604333) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one
PubChem CID116604333
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cccc(N)c1C
InChIInChI=1S/C11H13NO/c1-7(2)11(13)9-5-4-6-10(12)8(9)3/h4-6H,1,12H2,2-3H3
InChIKeyXQDAXMYSBJHPMW-UHFFFAOYSA-N
XLogP2.34
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.34
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-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one
CID 19760770
1-(2-bromo-3-methylphenyl)-2-methylprop-2-en-1-one
CID 107984545
3-amino-2-methyl-N-prop-2-enylbenzamide
CID 28723067
1-[4-(3-amino-2-methylbenzoyl)piperazin-1-yl]ethanone
CID 16785939
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
1-(3-amino-2-methylphenyl)-2-methoxyethanone
CID 116604310
2-methylbenzene-1,3-dicarboxylic acid;bis(2-methylprop-2-enoic acid)
CID 174662181
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
(3-amino-2-methylphenyl)-(4-amino-2-methylphenyl)methanone
CID 118105017
1-(3-amino-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 116604440
(3-amino-2-methylphenyl)-(2-methoxyphenyl)methanone
CID 82044477
3-prop-1-en-2-ylbenzene-1,2-diamine
CID 19760771

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one (CID 116604333) is 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cccc(N)c1C.
What is the InChIKey of 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one?
The InChIKey is XQDAXMYSBJHPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-7(2)11(13)9-5-4-6-10(12)8(9)3/h4-6H,1,12H2,2-3H3.
What are the key properties of 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one?
1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one has a molecular weight of 175.23 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 116604333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).