benzyl N-[(E)-4-aminobut-2-enyl]carbamate

C12H16N2O2 — CID 146295191

IUPACbenzyl N-[(E)-4-aminobut-2-enyl]carbamate
SMILESNC/C=C/CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-7H,8-10,13H2,(H,14,15)/b5-4+
InChIKeyFJDOYENKGHOSKS-SNAWJCMRSA-N
MW220.27 g/mol
LogP1.43
Rot. Bonds5

About benzyl N-[(E)-4-aminobut-2-enyl]carbamate

benzyl N-[(E)-4-aminobut-2-enyl]carbamate (PubChem CID 146295191) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is benzyl N-[(E)-4-aminobut-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-4-aminobut-2-enyl]carbamate
PubChem CID146295191
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Namebenzyl N-[(E)-4-aminobut-2-enyl]carbamate
SMILESNC/C=C/CNC(=O)OCc1ccccc1
InChIInChI=1S/C12H16N2O2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-7H,8-10,13H2,(H,14,15)/b5-4+
InChIKeyFJDOYENKGHOSKS-SNAWJCMRSA-N
XLogP1.43
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(E)-4-methylpent-2-enyl]carbamate
CID 101141874
benzyl N-[3-[2-(2-aminoethyl)phenyl]prop-2-enyl]carbamate
CID 169471644
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[3-(4-ethenylphenyl)prop-2-enyl]carbamate
CID 169471136
benzyl N-[3-[4-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471202
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-[3-[4-(methylamino)phenyl]prop-2-enyl]carbamate
CID 169471327
benzyl N-[3-(3-phenylphenyl)prop-2-enyl]carbamate
CID 169472386

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-4-aminobut-2-enyl]carbamate?
The IUPAC name of benzyl N-[(E)-4-aminobut-2-enyl]carbamate (CID 146295191) is benzyl N-[(E)-4-aminobut-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[(E)-4-aminobut-2-enyl]carbamate?
The canonical SMILES for benzyl N-[(E)-4-aminobut-2-enyl]carbamate is NC/C=C/CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-4-aminobut-2-enyl]carbamate?
The InChIKey is FJDOYENKGHOSKS-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11/h1-7H,8-10,13H2,(H,14,15)/b5-4+.
What are the key properties of benzyl N-[(E)-4-aminobut-2-enyl]carbamate?
benzyl N-[(E)-4-aminobut-2-enyl]carbamate has a molecular weight of 220.27 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-4-aminobut-2-enyl]carbamate is sourced from PubChem (CID 146295191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).