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

C9H16ClNO2 — CID 76950809

IUPAC3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC=CCl)CC(C)C(=O)O
InChIInChI=1S/C9H16ClNO2/c1-3-11(6-4-5-10)7-8(2)9(12)13/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyFENDTMHPZADMTD-UHFFFAOYSA-N
MW205.69 g/mol
LogP1.78
Rot. Bonds6

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

3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 76950809) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID76950809
Molecular FormulaC9H16ClNO2
Molecular Weight205.69 g/mol
Exact Mass205.09
IUPAC Name3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC=CCl)CC(C)C(=O)O
InChIInChI=1S/C9H16ClNO2/c1-3-11(6-4-5-10)7-8(2)9(12)13/h4-5,8H,3,6-7H2,1-2H3,(H,12,13)
InChIKeyFENDTMHPZADMTD-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl(3-methylbut-2-enyl)amino]-2-methylpropanoic acid
CID 62853147
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
3-[2,2-dimethylpropyl(ethyl)amino]-2-methylpropanoic acid
CID 65061319
(E)-5-chloro-2-methylpent-4-enoic acid
CID 107900872
3-chloro-N-ethyl-N-prop-2-enylprop-2-en-1-amine
CID 174389413
2-[[(E)-3-chloroprop-2-enyl]-methylamino]propanoic acid
CID 62637426
3-[3-(diethylamino)propyl-(2-methylpropyl)amino]-2-methylpropanoic acid
CID 82329011
3-[2-carboxyethyl-[2-(diethylamino)ethyl]amino]-2-methylpropanoic acid
CID 82329266
3-[ethyl(formyl)amino]-2-methylpropanoic acid
CID 54129330
3-[(2-amino-2-oxoethyl)-[3-(diethylamino)propyl]amino]-2-methylpropanoic acid
CID 82326827
3-[ethyl-[2-oxo-2-(propylamino)ethyl]amino]-2-methylpropanoic acid
CID 62852615

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid (CID 76950809) is 3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC=CCl)CC(C)C(=O)O.
What is the InChIKey of 3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is FENDTMHPZADMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-3-11(6-4-5-10)7-8(2)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]-2-methylpropanoic acid?
3-[3-chloroprop-2-enyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 205.69 g/mol, XLogP of 1.78, 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]-2-methylpropanoic acid is sourced from PubChem (CID 76950809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).