tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate

C14H18N2O2 — CID 126806701

IUPACtert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-6-11(8-12)9-15/h5-8,10H,1-4H3,(H,16,17)
InChIKeyFYNADWYYWOQWAG-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.14
Rot. Bonds2

About tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate

tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate (PubChem CID 126806701) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate
PubChem CID126806701
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Nametert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1cccc(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-6-11(8-12)9-15/h5-8,10H,1-4H3,(H,16,17)
InChIKeyFYNADWYYWOQWAG-UHFFFAOYSA-N
XLogP3.14
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
tert-Butyl Benzylcarbamate
CID 4615331
4-Boc-aminomethyl-benzonitrile
CID 10799583
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
Methyl 3-{[(methoxycarbonyl)amino]methyl}benzylcarbamate
CID 756957
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
tert-butyl (3R)-3-phenylpiperazine-1-carboxylate
CID 7015616
(S)-tert-Butyl (1-amino-3-phenylpropan-2-yl)carbamate
CID 10422234
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]amino]methyl]phenyl]methyl]carbamate
CID 53324839
1-Benzyl-4-(N-Boc-amino) piperidine
CID 4438618

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate (CID 126806701) is tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1cccc(C#N)c1.
What is the InChIKey of tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate?
The InChIKey is FYNADWYYWOQWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(16-13(17)18-14(2,3)4)12-7-5-6-11(8-12)9-15/h5-8,10H,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate?
tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate has a molecular weight of 246.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-cyanophenyl)ethyl]carbamate is sourced from PubChem (CID 126806701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).