N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide

C13H16N2O — CID 62367425

IUPACN-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)N(C)CC#N
InChIInChI=1S/C13H16N2O/c1-11-5-3-4-6-12(11)7-8-13(16)15(2)10-9-14/h3-6H,7-8,10H2,1-2H3
InChIKeyMFAYXCFCEBNPPN-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.91
Rot. Bonds4

About N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide

N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide (PubChem CID 62367425) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide
PubChem CID62367425
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide
SMILESCc1ccccc1CCC(=O)N(C)CC#N
InChIInChI=1S/C13H16N2O/c1-11-5-3-4-6-12(11)7-8-13(16)15(2)10-9-14/h3-6H,7-8,10H2,1-2H3
InChIKeyMFAYXCFCEBNPPN-UHFFFAOYSA-N
XLogP1.91
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62366240
N-[(3-bromocyclobutyl)methyl]-N-methyl-3-(2-methylphenyl)propanamide
CID 80672869
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
N-(2-cyanoethyl)-N-methyl-3-[(2-methylphenyl)methylsulfinyl]propanamide
CID 64692485
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
2-methyl-5-(2-methylphenyl)-3-oxopentanenitrile
CID 62366054
4-[methyl-[2-(2-methylphenyl)ethyl]amino]-4-oxobutanoic acid
CID 94689747
N,N-bis(cyanomethyl)-3-(2,4-dimethylphenyl)propanamide
CID 52832632
2-hydroxy-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 16769161
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 76941574
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 43578823
3-(4-fluorophenyl)-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 134049187

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide?
The IUPAC name of N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide (CID 62367425) is N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide is Cc1ccccc1CCC(=O)N(C)CC#N.
What is the InChIKey of N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide?
The InChIKey is MFAYXCFCEBNPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-11-5-3-4-6-12(11)7-8-13(16)15(2)10-9-14/h3-6H,7-8,10H2,1-2H3.
What are the key properties of N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide?
N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide has a molecular weight of 216.28 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-methyl-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 62367425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).