N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide

C12H16N2O — CID 82506736

IUPACN-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)c(C)c(CN)c1
InChIInChI=1S/C12H16N2O/c1-4-12(15)14-11-5-8(2)9(3)10(6-11)7-13/h4-6H,1,7,13H2,2-3H3,(H,14,15)
InChIKeyNHRWVNZCXPQUMT-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.89
Rot. Bonds3

About N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide

N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide (PubChem CID 82506736) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide
PubChem CID82506736
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC NameN-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(C)c(C)c(CN)c1
InChIInChI=1S/C12H16N2O/c1-4-12(15)14-11-5-8(2)9(3)10(6-11)7-13/h4-6H,1,7,13H2,2-3H3,(H,14,15)
InChIKeyNHRWVNZCXPQUMT-UHFFFAOYSA-N
XLogP1.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(aminomethyl)-3-methylphenyl]prop-2-enamide
CID 82504711
N-[3-(aminomethyl)-5-methylphenyl]prop-2-enamide
CID 131209369
N-(4-acetyl-3,5-dimethylphenyl)prop-2-enamide
CID 139018868
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-(3-cyano-5-methylphenyl)prop-2-enamide
CID 131071648
N-(4-hydroxy-2,6-dimethylphenyl)prop-2-enamide
CID 151343471
N-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 174817495
N-(2-iodo-5-methyl-3-propylphenyl)prop-2-enamide
CID 121322583
N-[5-(aminomethyl)-2-chlorophenyl]prop-2-enamide
CID 82508219
methyl 2-[4-(prop-2-enoylamino)phenyl]acetate
CID 14209754
N-[3-(aminomethyl)-4-methylphenyl]-2-methylpropanamide
CID 82507167

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide?
The IUPAC name of N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide (CID 82506736) is N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(C)c(C)c(CN)c1.
What is the InChIKey of N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide?
The InChIKey is NHRWVNZCXPQUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-4-12(15)14-11-5-8(2)9(3)10(6-11)7-13/h4-6H,1,7,13H2,2-3H3,(H,14,15).
What are the key properties of N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide?
N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide has a molecular weight of 204.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-4,5-dimethylphenyl]prop-2-enamide is sourced from PubChem (CID 82506736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).