2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid

C14H17Cl4NO2 — CID 87760242

IUPAC2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl4NO2/c1-6(3-8(5-19)14(20)21)7(2)11-9(15)4-10(16)12(17)13(11)18/h4,6-8H,3,5,19H2,1-2H3,(H,20,21)
InChIKeyYKLZOWQRXRCHAH-UHFFFAOYSA-N
MW373.11 g/mol
LogP5.09
Rot. Bonds6

About 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid

2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid (PubChem CID 87760242) has the molecular formula C14H17Cl4NO2 and a molecular weight of 373.11 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid
PubChem CID87760242
Molecular FormulaC14H17Cl4NO2
Molecular Weight373.11 g/mol
Exact Mass371.00
IUPAC Name2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C14H17Cl4NO2/c1-6(3-8(5-19)14(20)21)7(2)11-9(15)4-10(16)12(17)13(11)18/h4,6-8H,3,5,19H2,1-2H3,(H,20,21)
InChIKeyYKLZOWQRXRCHAH-UHFFFAOYSA-N
XLogP5.09
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.11
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid (CID 87760242) is 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid is CC(CC(CN)C(=O)O)C(C)c1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid?
The InChIKey is YKLZOWQRXRCHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl4NO2/c1-6(3-8(5-19)14(20)21)7(2)11-9(15)4-10(16)12(17)13(11)18/h4,6-8H,3,5,19H2,1-2H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid?
2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid has a molecular weight of 373.11 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid is sourced from PubChem (CID 87760242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).