[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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Related Compounds

[(carboxyamino)-(4-cyanophenyl)methyl]carbamic acid
CID 90310855
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
1-[1-(4-cyanophenyl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109389003
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
5-[1-(4-cyanophenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 62932844
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl]carbamic acid
CID 146559463
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184

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).