but-3-enyl N-[2-(methylamino)ethyl]carbamate

C8H16N2O2 — CID 176891006

IUPACbut-3-enyl N-[2-(methylamino)ethyl]carbamate
SMILESC=CCCOC(=O)NCCNC
InChIInChI=1S/C8H16N2O2/c1-3-4-7-12-8(11)10-6-5-9-2/h3,9H,1,4-7H2,2H3,(H,10,11)
InChIKeyXUTUDCUDZBUEFP-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.51
Rot. Bonds6

About but-3-enyl N-[2-(methylamino)ethyl]carbamate

but-3-enyl N-[2-(methylamino)ethyl]carbamate (PubChem CID 176891006) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is but-3-enyl N-[2-(methylamino)ethyl]carbamate.

Molecular Properties

Compound Namebut-3-enyl N-[2-(methylamino)ethyl]carbamate
PubChem CID176891006
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Namebut-3-enyl N-[2-(methylamino)ethyl]carbamate
SMILESC=CCCOC(=O)NCCNC
InChIInChI=1S/C8H16N2O2/c1-3-4-7-12-8(11)10-6-5-9-2/h3,9H,1,4-7H2,2H3,(H,10,11)
InChIKeyXUTUDCUDZBUEFP-UHFFFAOYSA-N
XLogP0.51
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.51
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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Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[2-(methylamino)ethyl]carbamate?
The IUPAC name of but-3-enyl N-[2-(methylamino)ethyl]carbamate (CID 176891006) is but-3-enyl N-[2-(methylamino)ethyl]carbamate.
What is the SMILES notation for but-3-enyl N-[2-(methylamino)ethyl]carbamate?
The canonical SMILES for but-3-enyl N-[2-(methylamino)ethyl]carbamate is C=CCCOC(=O)NCCNC.
What is the InChIKey of but-3-enyl N-[2-(methylamino)ethyl]carbamate?
The InChIKey is XUTUDCUDZBUEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-3-4-7-12-8(11)10-6-5-9-2/h3,9H,1,4-7H2,2H3,(H,10,11).
What are the key properties of but-3-enyl N-[2-(methylamino)ethyl]carbamate?
but-3-enyl N-[2-(methylamino)ethyl]carbamate has a molecular weight of 172.23 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl N-[2-(methylamino)ethyl]carbamate is sourced from PubChem (CID 176891006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).