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

C9H18N2O2 — CID 154942520

IUPACbutyl N-[(E)-4-aminobut-2-enyl]carbamate
SMILESCCCCOC(=O)NC/C=C/CN
InChIInChI=1S/C9H18N2O2/c1-2-3-8-13-9(12)11-7-5-4-6-10/h4-5H,2-3,6-8,10H2,1H3,(H,11,12)/b5-4+
InChIKeyWNISOQGHRHRSLB-SNAWJCMRSA-N
MW186.25 g/mol
LogP1.03
Rot. Bonds6

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

butyl N-[(E)-4-aminobut-2-enyl]carbamate (PubChem CID 154942520) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is butyl N-[(E)-4-aminobut-2-enyl]carbamate.

Molecular Properties

Compound Namebutyl N-[(E)-4-aminobut-2-enyl]carbamate
PubChem CID154942520
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Namebutyl N-[(E)-4-aminobut-2-enyl]carbamate
SMILESCCCCOC(=O)NC/C=C/CN
InChIInChI=1S/C9H18N2O2/c1-2-3-8-13-9(12)11-7-5-4-6-10/h4-5H,2-3,6-8,10H2,1H3,(H,11,12)/b5-4+
InChIKeyWNISOQGHRHRSLB-SNAWJCMRSA-N
XLogP1.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl N-butylcarbamate;molecular hydrogen
CID 142164887
heptyl N-prop-2-enylcarbamate
CID 123482137
butyl N-[2-(pentanoylamino)ethyl]carbamate
CID 108573829
octadec-9-enyl N-butylcarbamate
CID 91581457
butyl N-(3-hydroxypropyl)carbamate
CID 57302125
pentyl 2-(butoxycarbonylamino)acetate
CID 6422768
butyl N-[(Z)-2,3-dibromoprop-2-enyl]carbamate
CID 54600406
undecyl N-octylcarbamate
CID 168918698
tetradecyl N-(hydroxymethyl)carbamate
CID 71348472
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
octadecyl N-propylcarbamate
CID 175015942

Frequently Asked Questions

What is the IUPAC name of butyl N-[(E)-4-aminobut-2-enyl]carbamate?
The IUPAC name of butyl N-[(E)-4-aminobut-2-enyl]carbamate (CID 154942520) is butyl N-[(E)-4-aminobut-2-enyl]carbamate.
What is the SMILES notation for butyl N-[(E)-4-aminobut-2-enyl]carbamate?
The canonical SMILES for butyl N-[(E)-4-aminobut-2-enyl]carbamate is CCCCOC(=O)NC/C=C/CN.
What is the InChIKey of butyl N-[(E)-4-aminobut-2-enyl]carbamate?
The InChIKey is WNISOQGHRHRSLB-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-2-3-8-13-9(12)11-7-5-4-6-10/h4-5H,2-3,6-8,10H2,1H3,(H,11,12)/b5-4+.
What are the key properties of butyl N-[(E)-4-aminobut-2-enyl]carbamate?
butyl N-[(E)-4-aminobut-2-enyl]carbamate has a molecular weight of 186.25 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[(E)-4-aminobut-2-enyl]carbamate is sourced from PubChem (CID 154942520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).