4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid

C10H17Cl2NO2 — CID 79173470

IUPAC4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C10H17Cl2NO2/c1-8(2)13(7-9(12)6-11)5-3-4-10(14)15/h6,8H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyJENUFYVATIYKIR-UHFFFAOYSA-N
MW254.16 g/mol
LogP2.88
Rot. Bonds7

About 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid

4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid (PubChem CID 79173470) has the molecular formula C10H17Cl2NO2 and a molecular weight of 254.16 g/mol. Its IUPAC name is 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid
PubChem CID79173470
Molecular FormulaC10H17Cl2NO2
Molecular Weight254.16 g/mol
Exact Mass253.06
IUPAC Name4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(CCCC(=O)O)CC(Cl)=CCl
InChIInChI=1S/C10H17Cl2NO2/c1-8(2)13(7-9(12)6-11)5-3-4-10(14)15/h6,8H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyJENUFYVATIYKIR-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid (CID 79173470) is 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid is CC(C)N(CCCC(=O)O)CC(Cl)=CCl.
What is the InChIKey of 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid?
The InChIKey is JENUFYVATIYKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17Cl2NO2/c1-8(2)13(7-9(12)6-11)5-3-4-10(14)15/h6,8H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid?
4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid has a molecular weight of 254.16 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,3-dichloroprop-2-enyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 79173470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).