3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide

C8H15ClN2O — CID 104580489

IUPAC3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NC/C=C/Cl
InChIInChI=1S/C8H15ClN2O/c1-8(2,6-7(10)12)11-5-3-4-9/h3-4,11H,5-6H2,1-2H3,(H2,10,12)/b4-3+
InChIKeyFSTBTGVKWWOUJM-ONEGZZNKSA-N
MW190.67 g/mol
LogP0.98
Rot. Bonds5

About 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide

3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide (PubChem CID 104580489) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide
PubChem CID104580489
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NC/C=C/Cl
InChIInChI=1S/C8H15ClN2O/c1-8(2,6-7(10)12)11-5-3-4-9/h3-4,11H,5-6H2,1-2H3,(H2,10,12)/b4-3+
InChIKeyFSTBTGVKWWOUJM-ONEGZZNKSA-N
XLogP0.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide?
The IUPAC name of 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide (CID 104580489) is 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide.
What is the SMILES notation for 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide?
The canonical SMILES for 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide is CC(C)(CC(N)=O)NC/C=C/Cl.
What is the InChIKey of 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide?
The InChIKey is FSTBTGVKWWOUJM-ONEGZZNKSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-8(2,6-7(10)12)11-5-3-4-9/h3-4,11H,5-6H2,1-2H3,(H2,10,12)/b4-3+.
What are the key properties of 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide?
3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide has a molecular weight of 190.67 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-chloroprop-2-enyl]amino]-3-methylbutanamide is sourced from PubChem (CID 104580489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).