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

C9H16ClNO2 — CID 62826565

IUPAC3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid
SMILESC=C(Cl)CN(CC)C(C)CC(=O)O
InChIInChI=1S/C9H16ClNO2/c1-4-11(6-7(2)10)8(3)5-9(12)13/h8H,2,4-6H2,1,3H3,(H,12,13)
InChIKeyDMRNXARKROKXCE-UHFFFAOYSA-N
MW205.68 g/mol
LogP1.92
Rot. Bonds6

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

3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid (PubChem CID 62826565) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid
PubChem CID62826565
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid
SMILESC=C(Cl)CN(CC)C(C)CC(=O)O
InChIInChI=1S/C9H16ClNO2/c1-4-11(6-7(2)10)8(3)5-9(12)13/h8H,2,4-6H2,1,3H3,(H,12,13)
InChIKeyDMRNXARKROKXCE-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 ≤ 500205.68
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2,3-dichloroprop-2-enyl(ethyl)amino]butanoic acid
CID 79173679
3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]butanoic acid
CID 61449220
3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid
CID 62825847
3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62826022
3-[ethyl-(2-ethyl-2-hydroxybutyl)amino]butanoic acid
CID 114494908
3-[[2-(2-bromoanilino)-2-oxoethyl]-ethylamino]butanoic acid
CID 62827479
3-[cyclopentylmethyl(ethyl)amino]butanoic acid
CID 62825666
3-[ethyl(4-methoxybutyl)amino]butanoic acid
CID 104648446
3-[ethyl-[3-(ethylamino)-3-oxopropyl]amino]butanoic acid
CID 62827272
3-[ethyl-[2-(2-methoxyanilino)-2-oxoethyl]amino]butanoic acid
CID 62827296
3-[ethyl(propan-2-yl)amino]butanoic acid
CID 43537443
3-(diethylamino)-2-methylidenebutanoic acid
CID 87069221

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid (CID 62826565) is 3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid is C=C(Cl)CN(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid?
The InChIKey is DMRNXARKROKXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-4-11(6-7(2)10)8(3)5-9(12)13/h8H,2,4-6H2,1,3H3,(H,12,13).
What are the key properties of 3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid?
3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid has a molecular weight of 205.68 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-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 62826565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).