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

C19H31NO2 — CID 90964168

IUPAC2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid
SMILESCCC(C)CC(CN)(C(=O)O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C19H31NO2/c1-8-11(2)9-19(10-20,18(21)22)17-15(6)13(4)12(3)14(5)16(17)7/h11H,8-10,20H2,1-7H3,(H,21,22)
InChIKeyLXAHPPRAXNXZJR-UHFFFAOYSA-N
MW305.46 g/mol
LogP3.95
Rot. Bonds6

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

2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid (PubChem CID 90964168) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid
PubChem CID90964168
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid
SMILESCCC(C)CC(CN)(C(=O)O)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C19H31NO2/c1-8-11(2)9-19(10-20,18(21)22)17-15(6)13(4)12(3)14(5)16(17)7/h11H,8-10,20H2,1-7H3,(H,21,22)
InChIKeyLXAHPPRAXNXZJR-UHFFFAOYSA-N
XLogP3.95
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)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

Related Compounds

ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate
CID 106490548
2-(aminomethyl)-5-hydroxy-4-methyl-2-phenylpentanoic acid
CID 106489383
2,2,4-trimethylhexanoic acid
CID 15564208
(2R,4R)-2-amino-2-(2-fluoroethyl)-4-methylhexanoic acid
CID 125426862
carbonic acid;3-methylpentane
CID 173481374
2,2,4-trimethylhexanamide
CID 173326530
2-(2-ethoxyethoxy)-2-ethyl-4-methylhexanoic acid
CID 114993210
2-(aminomethyl)-4,4-difluoro-2-(4-methylphenyl)butanoic acid
CID 106509226
2-(aminomethyl)-4-hydroxy-2-(3-methylphenyl)pentanoic acid
CID 106490768
2-ethyl-4-methyl-2-(methylamino)hexanoic acid
CID 43753669
2-(aminomethyl)-3-ethyl-2-(2-methylpropyl)pentanoic acid
CID 106488970
2-(aminomethyl)-3-methyl-2-(2-methylpropyl)pentanoic acid
CID 106489127

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid (CID 90964168) is 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid is CCC(C)CC(CN)(C(=O)O)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid?
The InChIKey is LXAHPPRAXNXZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-8-11(2)9-19(10-20,18(21)22)17-15(6)13(4)12(3)14(5)16(17)7/h11H,8-10,20H2,1-7H3,(H,21,22).
What are the key properties of 2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid?
2-(aminomethyl)-4-methyl-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid has a molecular weight of 305.46 g/mol, XLogP of 3.95, 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-2-(2,3,4,5,6-pentamethylphenyl)hexanoic acid is sourced from PubChem (CID 90964168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).