2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid

C16H25NO3 — CID 69269231

IUPAC2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
SMILESCCC(CCCc1cccc(O)c1)CC(CN)C(=O)O
InChIInChI=1S/C16H25NO3/c1-2-12(9-14(11-17)16(19)20)5-3-6-13-7-4-8-15(18)10-13/h4,7-8,10,12,14,18H,2-3,5-6,9,11,17H2,1H3,(H,19,20)
InChIKeySPPFFLRQSZUCMF-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.79
Rot. Bonds9

About 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid

2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid (PubChem CID 69269231) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
PubChem CID69269231
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
SMILESCCC(CCCc1cccc(O)c1)CC(CN)C(=O)O
InChIInChI=1S/C16H25NO3/c1-2-12(9-14(11-17)16(19)20)5-3-6-13-7-4-8-15(18)10-13/h4,7-8,10,12,14,18H,2-3,5-6,9,11,17H2,1H3,(H,19,20)
InChIKeySPPFFLRQSZUCMF-UHFFFAOYSA-N
XLogP2.79
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-7-[3,4-bis(trifluoromethyl)phenyl]-4-ethylheptanoic acid
CID 87759817
2-(aminomethyl)-7-(4-chlorophenyl)-4-ethylheptanoic acid
CID 69268919
2-(aminomethyl)-4-ethyl-6-(4-hydroxyphenyl)hexanoic acid
CID 69268566
2-(aminomethyl)-4-ethyl-6-[3-(trifluoromethyl)phenyl]hexanoic acid
CID 69267994
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
2-(aminomethyl)-7-(3,5-diethoxyphenyl)-4-ethylheptanoic acid
CID 69268808
2-(aminomethyl)-6-(2,6-dichlorophenyl)-4-ethylhexanoic acid
CID 69269632
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
2-(aminomethyl)-7-(2,5-dimethylphenyl)-4-ethylheptanoic acid
CID 69268670
2-(aminomethyl)-4-ethyl-6-(4-fluorophenyl)hexanoic acid
CID 69269638
2-(aminomethyl)-6-(3,4-diethoxyphenyl)-4-ethylhexanoic acid
CID 69267130
2-(aminomethyl)-7-(3-chlorophenyl)-5-ethylheptanoic acid
CID 69269987

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid?
The IUPAC name of 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid (CID 69269231) is 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid is CCC(CCCc1cccc(O)c1)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid?
The InChIKey is SPPFFLRQSZUCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-2-12(9-14(11-17)16(19)20)5-3-6-13-7-4-8-15(18)10-13/h4,7-8,10,12,14,18H,2-3,5-6,9,11,17H2,1H3,(H,19,20).
What are the key properties of 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid?
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid is sourced from PubChem (CID 69269231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).