2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid

C13H16Cl3NO2 — CID 69268494

IUPAC2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid
SMILESCCC(CC(CN)C(=O)O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO2/c1-2-7(5-8(6-17)13(18)19)11-9(14)3-4-10(15)12(11)16/h3-4,7-8H,2,5-6,17H2,1H3,(H,18,19)
InChIKeyASYYRVXZTLAVSY-UHFFFAOYSA-N
MW324.64 g/mol
LogP4.19
Rot. Bonds6

About 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid

2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid (PubChem CID 69268494) has the molecular formula C13H16Cl3NO2 and a molecular weight of 324.64 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid
PubChem CID69268494
Molecular FormulaC13H16Cl3NO2
Molecular Weight324.64 g/mol
Exact Mass323.02
IUPAC Name2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid
SMILESCCC(CC(CN)C(=O)O)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO2/c1-2-7(5-8(6-17)13(18)19)11-9(14)3-4-10(15)12(11)16/h3-4,7-8H,2,5-6,17H2,1H3,(H,18,19)
InChIKeyASYYRVXZTLAVSY-UHFFFAOYSA-N
XLogP4.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.64
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid (CID 69268494) is 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid is CCC(CC(CN)C(=O)O)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid?
The InChIKey is ASYYRVXZTLAVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO2/c1-2-7(5-8(6-17)13(18)19)11-9(14)3-4-10(15)12(11)16/h3-4,7-8H,2,5-6,17H2,1H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid?
2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid has a molecular weight of 324.64 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid is sourced from PubChem (CID 69268494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).