phenyl N-(1-cyanobutyl)carbamate

C12H14N2O2 — CID 61122017

IUPACphenyl N-(1-cyanobutyl)carbamate
SMILESCCCC(C#N)NC(=O)Oc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-6-10(9-13)14-12(15)16-11-7-4-3-5-8-11/h3-5,7-8,10H,2,6H2,1H3,(H,14,15)
InChIKeyJEXAHQWSDBTZGR-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.47
Rot. Bonds4

About phenyl N-(1-cyanobutyl)carbamate

phenyl N-(1-cyanobutyl)carbamate (PubChem CID 61122017) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is phenyl N-(1-cyanobutyl)carbamate.

Molecular Properties

Compound Namephenyl N-(1-cyanobutyl)carbamate
PubChem CID61122017
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namephenyl N-(1-cyanobutyl)carbamate
SMILESCCCC(C#N)NC(=O)Oc1ccccc1
InChIInChI=1S/C12H14N2O2/c1-2-6-10(9-13)14-12(15)16-11-7-4-3-5-8-11/h3-5,7-8,10H,2,6H2,1H3,(H,14,15)
InChIKeyJEXAHQWSDBTZGR-UHFFFAOYSA-N
XLogP2.47
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl N-hex-1-yn-3-ylcarbamate
CID 103528912
N-(1-cyanobutyl)-2-(2-methylphenyl)acetamide
CID 61119098
N-(1-cyanobutyl)-2-phenylsulfanylacetamide
CID 78917962
N-(1-cyanobutyl)-3-propan-2-yloxybenzamide
CID 62921514
N-(1-cyanobutyl)-4-phenylbutanamide
CID 61119296
N-(1-cyanobutyl)-2,6-dimethoxybenzamide
CID 61120301
phenyl N-[1-oxo-1-(propylamino)propan-2-yl]carbamate
CID 60659612
benzyl N-[(1S)-1-cyanopropyl]carbamate
CID 156781711
N-(1-cyanobutyl)-2-(3-methylphenyl)acetamide
CID 55067567
phenyl N-[2-(2-aminoethyl)pentyl]carbamate
CID 106116281
N-(1-cyanopropyl)-3-phenoxypropanamide
CID 61119277
phenyl 2-hydroxypentanoate
CID 141237122

Frequently Asked Questions

What is the IUPAC name of phenyl N-(1-cyanobutyl)carbamate?
The IUPAC name of phenyl N-(1-cyanobutyl)carbamate (CID 61122017) is phenyl N-(1-cyanobutyl)carbamate.
What is the SMILES notation for phenyl N-(1-cyanobutyl)carbamate?
The canonical SMILES for phenyl N-(1-cyanobutyl)carbamate is CCCC(C#N)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-(1-cyanobutyl)carbamate?
The InChIKey is JEXAHQWSDBTZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-6-10(9-13)14-12(15)16-11-7-4-3-5-8-11/h3-5,7-8,10H,2,6H2,1H3,(H,14,15).
What are the key properties of phenyl N-(1-cyanobutyl)carbamate?
phenyl N-(1-cyanobutyl)carbamate has a molecular weight of 218.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(1-cyanobutyl)carbamate is sourced from PubChem (CID 61122017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).