3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid

C15H21Cl2NO2 — CID 11359033

IUPAC3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid
SMILESCCC(CC(C)c1ccc(Cl)c(Cl)c1)C(N)CC(=O)O
InChIInChI=1S/C15H21Cl2NO2/c1-3-10(14(18)8-15(19)20)6-9(2)11-4-5-12(16)13(17)7-11/h4-5,7,9-10,14H,3,6,8,18H2,1-2H3,(H,19,20)
InChIKeyAUVCBIIEFAGPNH-UHFFFAOYSA-N
MW318.24 g/mol
LogP4.32
Rot. Bonds7

About 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid

3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid (PubChem CID 11359033) has the molecular formula C15H21Cl2NO2 and a molecular weight of 318.24 g/mol. Its IUPAC name is 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid.

Molecular Properties

Compound Name3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid
PubChem CID11359033
Molecular FormulaC15H21Cl2NO2
Molecular Weight318.24 g/mol
Exact Mass317.09
IUPAC Name3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid
SMILESCCC(CC(C)c1ccc(Cl)c(Cl)c1)C(N)CC(=O)O
InChIInChI=1S/C15H21Cl2NO2/c1-3-10(14(18)8-15(19)20)6-9(2)11-4-5-12(16)13(17)7-11/h4-5,7,9-10,14H,3,6,8,18H2,1-2H3,(H,19,20)
InChIKeyAUVCBIIEFAGPNH-UHFFFAOYSA-N
XLogP4.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.24
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid?
The IUPAC name of 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid (CID 11359033) is 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid.
What is the SMILES notation for 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid?
The canonical SMILES for 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid is CCC(CC(C)c1ccc(Cl)c(Cl)c1)C(N)CC(=O)O.
What is the InChIKey of 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid?
The InChIKey is AUVCBIIEFAGPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO2/c1-3-10(14(18)8-15(19)20)6-9(2)11-4-5-12(16)13(17)7-11/h4-5,7,9-10,14H,3,6,8,18H2,1-2H3,(H,19,20).
What are the key properties of 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid?
3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid has a molecular weight of 318.24 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(3,4-dichlorophenyl)-4-ethylheptanoic acid is sourced from PubChem (CID 11359033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).