2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid

C18H29NO2 — CID 69268670

IUPAC2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
SMILESCCC(CCCc1cc(C)ccc1C)CC(CN)C(=O)O
InChIInChI=1S/C18H29NO2/c1-4-15(11-17(12-19)18(20)21)6-5-7-16-10-13(2)8-9-14(16)3/h8-10,15,17H,4-7,11-12,19H2,1-3H3,(H,20,21)
InChIKeyZSVOATXGSKXFFE-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.70
Rot. Bonds9

About 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid

2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid (PubChem CID 69268670) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
PubChem CID69268670
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
SMILESCCC(CCCc1cc(C)ccc1C)CC(CN)C(=O)O
InChIInChI=1S/C18H29NO2/c1-4-15(11-17(12-19)18(20)21)6-5-7-16-10-13(2)8-9-14(16)3/h8-10,15,17H,4-7,11-12,19H2,1-3H3,(H,20,21)
InChIKeyZSVOATXGSKXFFE-UHFFFAOYSA-N
XLogP3.70
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-4-ethyl-6-(2,3,5-trimethylphenyl)hexanoic acid
CID 69270674
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231
2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
CID 69268808
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
1-(2,5-dimethylphenyl)pentan-3-amine
CID 61481640

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid?
The IUPAC name of 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid (CID 69268670) is 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid?
The canonical SMILES for 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid is CCC(CCCc1cc(C)ccc1C)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid?
The InChIKey is ZSVOATXGSKXFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-15(11-17(12-19)18(20)21)6-5-7-16-10-13(2)8-9-14(16)3/h8-10,15,17H,4-7,11-12,19H2,1-3H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid?
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid has a molecular weight of 291.44 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid is sourced from PubChem (CID 69268670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).