2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate

C13H16N2O2 — CID 60755302

IUPAC2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
SMILESCC(C)COC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-10(2)9-17-13(16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyDUMBLUVLHPSJSQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.44
Rot. Bonds4

About 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate

2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate (PubChem CID 60755302) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
PubChem CID60755302
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate
SMILESCC(C)COC(=O)NCc1ccc(C#N)cc1
InChIInChI=1S/C13H16N2O2/c1-10(2)9-17-13(16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10H,8-9H2,1-2H3,(H,15,16)
InChIKeyDUMBLUVLHPSJSQ-UHFFFAOYSA-N
XLogP2.44
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
2-methylpropyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 55079122
(2S)-2-amino-N-[(4-cyanophenyl)methyl]-4-methylpentanamide
CID 61177955
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435
3-amino-N-[(4-cyanophenyl)methyl]-2-methoxypropanamide
CID 106111827
methyl propanoate;2-methylpropyl N-benzylcarbamate
CID 67451217
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
(2R)-2-[(4-cyanophenyl)methylcarbamoylamino]-4-methylpentanoic acid
CID 78987435
2-methylpropyl N-[(3-bromophenyl)methyl]carbamate
CID 55029076
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate (CID 60755302) is 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate is CC(C)COC(=O)NCc1ccc(C#N)cc1.
What is the InChIKey of 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate?
The InChIKey is DUMBLUVLHPSJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(2)9-17-13(16)15-8-12-5-3-11(7-14)4-6-12/h3-6,10H,8-9H2,1-2H3,(H,15,16).
What are the key properties of 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate?
2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate has a molecular weight of 232.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(4-cyanophenyl)methyl]carbamate is sourced from PubChem (CID 60755302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).