2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid

C15H23NO4 — CID 69266992

IUPAC2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
SMILESCC(CCCc1cc(O)ccc1O)CC(CN)C(=O)O
InChIInChI=1S/C15H23NO4/c1-10(7-12(9-16)15(19)20)3-2-4-11-8-13(17)5-6-14(11)18/h5-6,8,10,12,17-18H,2-4,7,9,16H2,1H3,(H,19,20)
InChIKeyZYVQTGFMFKMNDF-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.11
Rot. Bonds8

About 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid

2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid (PubChem CID 69266992) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
PubChem CID69266992
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
SMILESCC(CCCc1cc(O)ccc1O)CC(CN)C(=O)O
InChIInChI=1S/C15H23NO4/c1-10(7-12(9-16)15(19)20)3-2-4-11-8-13(17)5-6-14(11)18/h5-6,8,10,12,17-18H,2-4,7,9,16H2,1H3,(H,19,20)
InChIKeyZYVQTGFMFKMNDF-UHFFFAOYSA-N
XLogP2.11
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid
CID 87760629
2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
CID 87760666
2-(3,7,11,15-tetramethylhexadecyl)benzene-1,4-diol
CID 10385750
2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762
6-(2,5-dihydroxyphenyl)hexanoic acid
CID 54544724
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid?
The IUPAC name of 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid (CID 69266992) is 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid?
The canonical SMILES for 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid is CC(CCCc1cc(O)ccc1O)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid?
The InChIKey is ZYVQTGFMFKMNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-10(7-12(9-16)15(19)20)3-2-4-11-8-13(17)5-6-14(11)18/h5-6,8,10,12,17-18H,2-4,7,9,16H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid?
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.11, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid is sourced from PubChem (CID 69266992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).