[2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid

C14H18N2O2 — CID 69285161

IUPAC[2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C(CNC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)12(9-16-13(17)18)11-6-4-10(8-15)5-7-11/h4-7,12,16H,9H2,1-3H3,(H,17,18)
InChIKeyCFMVUUHGWZNIGO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.96
Rot. Bonds3

About [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid

[2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid (PubChem CID 69285161) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid.

Molecular Properties

Compound Name[2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid
PubChem CID69285161
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name[2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid
SMILESCC(C)(C)C(CNC(=O)O)c1ccc(C#N)cc1
InChIInChI=1S/C14H18N2O2/c1-14(2,3)12(9-16-13(17)18)11-6-4-10(8-15)5-7-11/h4-7,12,16H,9H2,1-3H3,(H,17,18)
InChIKeyCFMVUUHGWZNIGO-UHFFFAOYSA-N
XLogP2.96
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid?
The IUPAC name of [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid (CID 69285161) is [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid.
What is the SMILES notation for [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid?
The canonical SMILES for [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid is CC(C)(C)C(CNC(=O)O)c1ccc(C#N)cc1.
What is the InChIKey of [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid?
The InChIKey is CFMVUUHGWZNIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-14(2,3)12(9-16-13(17)18)11-6-4-10(8-15)5-7-11/h4-7,12,16H,9H2,1-3H3,(H,17,18).
What are the key properties of [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid?
[2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid has a molecular weight of 246.31 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyanophenyl)-3,3-dimethylbutyl]carbamic acid is sourced from PubChem (CID 69285161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).