2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid

C16H25NO2 — CID 69268153

IUPAC2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid
SMILESCCC(CC(CN)C(=O)O)c1ccc(C)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-5-13(8-14(9-17)16(18)19)15-7-6-10(2)11(3)12(15)4/h6-7,13-14H,5,8-9,17H2,1-4H3,(H,18,19)
InChIKeyPHPRGXHQRDQRIY-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.16
Rot. Bonds6

About 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid

2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid (PubChem CID 69268153) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid
PubChem CID69268153
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid
SMILESCCC(CC(CN)C(=O)O)c1ccc(C)c(C)c1C
InChIInChI=1S/C16H25NO2/c1-5-13(8-14(9-17)16(18)19)15-7-6-10(2)11(3)12(15)4/h6-7,13-14H,5,8-9,17H2,1-4H3,(H,18,19)
InChIKeyPHPRGXHQRDQRIY-UHFFFAOYSA-N
XLogP3.16
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-(2-fluorophenyl)hexanoic acid
CID 69267183
2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid
CID 69268494
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-4-(2,4,6-triethoxyphenyl)hexanoic acid
CID 69267992
3-amino-3-(2,3,4-trimethylphenyl)propanamide
CID 116850990
2-(aminomethyl)-4-(3-methoxyphenyl)hexanoic acid
CID 69269480
2-(aminomethyl)-4-(2,3,5-trimethylphenyl)pentanoic acid
CID 69268125
2-amino-4-(2,3,5-trimethylphenyl)hexanoic acid
CID 174512676
2-(aminomethyl)-5-phenylheptanoic acid
CID 69271345
1-(2,3,4-trimethylphenyl)ethane-1,2-diamine
CID 116855521
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid (CID 69268153) is 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid is CCC(CC(CN)C(=O)O)c1ccc(C)c(C)c1C.
What is the InChIKey of 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid?
The InChIKey is PHPRGXHQRDQRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-13(8-14(9-17)16(18)19)15-7-6-10(2)11(3)12(15)4/h6-7,13-14H,5,8-9,17H2,1-4H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid?
2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-(2,3,4-trimethylphenyl)hexanoic acid is sourced from PubChem (CID 69268153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).