2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid

C8H14ClNO2 — CID 76930535

IUPAC2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CC=CCl
InChIInChI=1S/C8H14ClNO2/c1-3-7(8(11)12)10(2)6-4-5-9/h4-5,7H,3,6H2,1-2H3,(H,11,12)
InChIKeyNSEDLRAQOHENCD-UHFFFAOYSA-N
MW191.66 g/mol
LogP1.53
Rot. Bonds5

About 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid

2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid (PubChem CID 76930535) has the molecular formula C8H14ClNO2 and a molecular weight of 191.66 g/mol. Its IUPAC name is 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid
PubChem CID76930535
Molecular FormulaC8H14ClNO2
Molecular Weight191.66 g/mol
Exact Mass191.07
IUPAC Name2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)CC=CCl
InChIInChI=1S/C8H14ClNO2/c1-3-7(8(11)12)10(2)6-4-5-9/h4-5,7H,3,6H2,1-2H3,(H,11,12)
InChIKeyNSEDLRAQOHENCD-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid?
The IUPAC name of 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid (CID 76930535) is 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid.
What is the SMILES notation for 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid?
The canonical SMILES for 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid is CCC(C(=O)O)N(C)CC=CCl.
What is the InChIKey of 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid?
The InChIKey is NSEDLRAQOHENCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO2/c1-3-7(8(11)12)10(2)6-4-5-9/h4-5,7H,3,6H2,1-2H3,(H,11,12).
What are the key properties of 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid?
2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid has a molecular weight of 191.66 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloroprop-2-enyl(methyl)amino]butanoic acid is sourced from PubChem (CID 76930535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).