6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid

C11H20ClNO2 — CID 77064604

IUPAC6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCC=CCl
InChIInChI=1S/C11H20ClNO2/c1-9(11(14)15)5-3-6-10(2)13-8-4-7-12/h4,7,9-10,13H,3,5-6,8H2,1-2H3,(H,14,15)
InChIKeyUFHVAVYDQMNAOU-UHFFFAOYSA-N
MW233.74 g/mol
LogP2.61
Rot. Bonds8

About 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid

6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid (PubChem CID 77064604) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid.

Molecular Properties

Compound Name6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid
PubChem CID77064604
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Name6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid
SMILESCC(CCCC(C)C(=O)O)NCC=CCl
InChIInChI=1S/C11H20ClNO2/c1-9(11(14)15)5-3-6-10(2)13-8-4-7-12/h4,7,9-10,13H,3,5-6,8H2,1-2H3,(H,14,15)
InChIKeyUFHVAVYDQMNAOU-UHFFFAOYSA-N
XLogP2.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-6-(4-methylpentylamino)heptanoic acid
CID 83157356
2-methyl-6-(propan-2-ylamino)heptanoic acid
CID 65288979
(E)-4-(hexan-2-ylamino)but-2-enoic acid
CID 103248350
2-methyl-6-(2-sulfamoylethylamino)heptanoic acid
CID 114385392
6-(cyclopentylmethylamino)-2-methylheptanoic acid
CID 65289181
(E)-5-chloro-2-methylpent-4-enoic acid
CID 107900872
6-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylheptanoic acid
CID 65288998
6-[[2-(azepan-1-yl)-2-oxoethyl]amino]-2-methylheptanoic acid
CID 65288885
2-methyl-6-(1,3-thiazol-5-ylmethylamino)heptanoic acid
CID 112641429
6-(5-aminopentanoylamino)-2-methylheptanoic acid
CID 65286275
6-[(5-chlorothiophen-2-yl)methylamino]-2-methylheptanoic acid
CID 65289196
2-methyl-6-(3-pyrrolidin-1-ylpropylamino)heptanoic acid
CID 65289087

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid?
The IUPAC name of 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid (CID 77064604) is 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid.
What is the SMILES notation for 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid?
The canonical SMILES for 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid is CC(CCCC(C)C(=O)O)NCC=CCl.
What is the InChIKey of 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid?
The InChIKey is UFHVAVYDQMNAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClNO2/c1-9(11(14)15)5-3-6-10(2)13-8-4-7-12/h4,7,9-10,13H,3,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid?
6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid has a molecular weight of 233.74 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloroprop-2-enylamino)-2-methylheptanoic acid is sourced from PubChem (CID 77064604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).