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

C9H16ClNO2 — CID 76950191

IUPAC3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid
SMILESCCN(CC=CCl)C(C)CC(=O)O
InChIInChI=1S/C9H16ClNO2/c1-3-11(6-4-5-10)8(2)7-9(12)13/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyRJARWBURBUPYKT-UHFFFAOYSA-N
MW205.69 g/mol
LogP1.92
Rot. Bonds6

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

3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid (PubChem CID 76950191) has the molecular formula C9H16ClNO2 and a molecular weight of 205.69 g/mol. Its IUPAC name is 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid
PubChem CID76950191
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Name3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid
SMILESCCN(CC=CCl)C(C)CC(=O)O
InChIInChI=1S/C9H16ClNO2/c1-3-11(6-4-5-10)8(2)7-9(12)13/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyRJARWBURBUPYKT-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid (CID 76950191) is 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid is CCN(CC=CCl)C(C)CC(=O)O.
What is the InChIKey of 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid?
The InChIKey is RJARWBURBUPYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-3-11(6-4-5-10)8(2)7-9(12)13/h4-5,8H,3,6-7H2,1-2H3,(H,12,13).
What are the key properties of 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid?
3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid has a molecular weight of 205.69 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloroprop-2-enyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 76950191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).