[1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate

C13H16N2O2 — CID 174590940

IUPAC[1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate
SMILESCc1cc(C#N)ccc1C(OC(N)=O)C(C)C
InChIInChI=1S/C13H16N2O2/c1-8(2)12(17-13(15)16)11-5-4-10(7-14)6-9(11)3/h4-6,8,12H,1-3H3,(H2,15,16)
InChIKeyLBWRGGBLUQDLHW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds3

About [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate

[1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate (PubChem CID 174590940) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate.

Molecular Properties

Compound Name[1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate
PubChem CID174590940
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name[1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate
SMILESCc1cc(C#N)ccc1C(OC(N)=O)C(C)C
InChIInChI=1S/C13H16N2O2/c1-8(2)12(17-13(15)16)11-5-4-10(7-14)6-9(11)3/h4-6,8,12H,1-3H3,(H2,15,16)
InChIKeyLBWRGGBLUQDLHW-UHFFFAOYSA-N
XLogP2.66
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-cyano-2-methylphenyl)butanamide
CID 91162767
ethyl 4-(4-cyano-2-methylphenyl)-3,4-dihydroxybutanoate
CID 171897439
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776
4-(1-aminoprop-2-enyl)-3-methylbenzonitrile
CID 130002637
4-(2-bromopropanoyl)-3-methylbenzonitrile
CID 130864842
3-methyl-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817915
methyl (2S)-2-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 103338073
N-carbamoyl-2-(5-cyano-2-methylphenoxy)propanamide
CID 107663137
methyl 2-(5-cyano-2-methoxyphenyl)-3-methylbutanoate
CID 106951152
ethyl 2-(4-cyano-2-methylphenoxy)pentanoate
CID 143123219
N-carbamoyl-2-(4-cyano-2,6-dimethylphenoxy)propanamide
CID 65471706
tert-butyl N-[3-(4-cyano-2-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832172

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate?
The IUPAC name of [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate (CID 174590940) is [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate.
What is the SMILES notation for [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate?
The canonical SMILES for [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate is Cc1cc(C#N)ccc1C(OC(N)=O)C(C)C.
What is the InChIKey of [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate?
The InChIKey is LBWRGGBLUQDLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-8(2)12(17-13(15)16)11-5-4-10(7-14)6-9(11)3/h4-6,8,12H,1-3H3,(H2,15,16).
What are the key properties of [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate?
[1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate has a molecular weight of 232.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyano-2-methylphenyl)-2-methylpropyl] carbamate is sourced from PubChem (CID 174590940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).