phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate

C12H14N2O2 — CID 63225006

IUPACphenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
SMILESCC(CC#N)N(C)C(=O)Oc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-10(8-9-13)14(2)12(15)16-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3
InChIKeyKHQJQVRJGMGAGY-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.42
Rot. Bonds3

About phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate

phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate (PubChem CID 63225006) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Namephenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
PubChem CID63225006
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namephenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
SMILESCC(CC#N)N(C)C(=O)Oc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-10(8-9-13)14(2)12(15)16-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3
InChIKeyKHQJQVRJGMGAGY-UHFFFAOYSA-N
XLogP2.42
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
N-(1-cyanopropan-2-yl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 103687130
(2R)-2-amino-N-(1-cyanopropan-2-yl)-N-methyl-2-phenylacetamide
CID 55174347
3-benzyl-1-(1-cyanopropan-2-yl)-1-methylurea
CID 103746494
N-[(2S)-1-cyanopropan-2-yl]-N,3-dimethyl-3-phenylbutanamide
CID 95329458
tert-butyl N-[(2S)-1-cyanopropan-2-yl]-N-methylcarbamate
CID 52908331
phenyl N-(1-cyclopropylethyl)-N-methylcarbamate
CID 60724808
N-(1-cyanopropan-2-yl)-N-methyl-2-(2-methylphenyl)acetamide
CID 63224539
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
4-[1-cyanopropan-2-yl(methyl)amino]-2-methyl-4-oxo-2-phenylbutanoic acid
CID 63223027
2-(2-aminophenyl)-N-(1-cyanopropan-2-yl)-N-methylacetamide
CID 63222105
phenyl N-methyl-N-[2-[methyl(phenoxycarbonyl)amino]ethyl]carbamate
CID 124926393

Frequently Asked Questions

What is the IUPAC name of phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate?
The IUPAC name of phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate (CID 63225006) is phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate.
What is the SMILES notation for phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate?
The canonical SMILES for phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate is CC(CC#N)N(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate?
The InChIKey is KHQJQVRJGMGAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-10(8-9-13)14(2)12(15)16-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3.
What are the key properties of phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate?
phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate has a molecular weight of 218.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate is sourced from PubChem (CID 63225006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).