N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide

C12H16N2O — CID 83505608

IUPACN-(3-amino-2-methylphenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1cccc(N)c1C
InChIInChI=1S/C12H16N2O/c1-8(2)7-12(15)14-11-6-4-5-10(13)9(11)3/h4-7H,13H2,1-3H3,(H,14,15)
InChIKeyKNZUWDAENYDTBM-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.48
Rot. Bonds2

About N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide

N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide (PubChem CID 83505608) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide.

Molecular Properties

Compound NameN-(3-amino-2-methylphenyl)-3-methylbut-2-enamide
PubChem CID83505608
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC NameN-(3-amino-2-methylphenyl)-3-methylbut-2-enamide
SMILESCC(C)=CC(=O)Nc1cccc(N)c1C
InChIInChI=1S/C12H16N2O/c1-8(2)7-12(15)14-11-6-4-5-10(13)9(11)3/h4-7H,13H2,1-3H3,(H,14,15)
InChIKeyKNZUWDAENYDTBM-UHFFFAOYSA-N
XLogP2.48
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.48
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide?
The IUPAC name of N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide (CID 83505608) is N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide.
What is the SMILES notation for N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide?
The canonical SMILES for N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide is CC(C)=CC(=O)Nc1cccc(N)c1C.
What is the InChIKey of N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide?
The InChIKey is KNZUWDAENYDTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(2)7-12(15)14-11-6-4-5-10(13)9(11)3/h4-7H,13H2,1-3H3,(H,14,15).
What are the key properties of N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide?
N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide has a molecular weight of 204.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylphenyl)-3-methylbut-2-enamide is sourced from PubChem (CID 83505608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).