2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid

C14H21NO3 — CID 69268100

IUPAC2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1ccccc1O
InChIInChI=1S/C14H21NO3/c1-9(7-11(8-15)14(17)18)10(2)12-5-3-4-6-13(12)16/h3-6,9-11,16H,7-8,15H2,1-2H3,(H,17,18)
InChIKeyDPDNLZMTYPJLOG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.18
Rot. Bonds6

About 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid

2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid (PubChem CID 69268100) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid
PubChem CID69268100
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid
SMILESCC(CC(CN)C(=O)O)C(C)c1ccccc1O
InChIInChI=1S/C14H21NO3/c1-9(7-11(8-15)14(17)18)10(2)12-5-3-4-6-13(12)16/h3-6,9-11,16H,7-8,15H2,1-2H3,(H,17,18)
InChIKeyDPDNLZMTYPJLOG-UHFFFAOYSA-N
XLogP2.18
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-4-(2-hydroxyphenyl)pentanoic acid
CID 69269941
2-(aminomethyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]hexanoic acid
CID 11738208
2-(aminomethyl)-5-(2,5-dimethoxyphenyl)-4-methylhexanoic acid
CID 69267988
2-(aminomethyl)-5-(2,4-diethoxyphenyl)-4-methylhexanoic acid
CID 69268119
2-(aminomethyl)-5-(2,5-diethoxyphenyl)-4-methylhexanoic acid
CID 69268164
2-(aminomethyl)-4-[2-(trifluoromethyl)phenyl]pentanoic acid
CID 69266892
2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid
CID 87760629
2-(aminomethyl)-4-methyl-5-(2,3,4,6-tetrachlorophenyl)hexanoic acid
CID 87760242
2-(aminomethyl)-4-(2-fluorophenyl)hexanoic acid
CID 69267183
2-(aminomethyl)-4-(2,3-dichlorophenyl)pentanoic acid
CID 69269444
2-(aminomethyl)-4-methyl-5-[2,3,6-tris(trifluoromethyl)phenyl]hexanoic acid
CID 87759668
2-(1-aminopropan-2-yl)phenol
CID 3028046

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid (CID 69268100) is 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid is CC(CC(CN)C(=O)O)C(C)c1ccccc1O.
What is the InChIKey of 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid?
The InChIKey is DPDNLZMTYPJLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(7-11(8-15)14(17)18)10(2)12-5-3-4-6-13(12)16/h3-6,9-11,16H,7-8,15H2,1-2H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid?
2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-(2-hydroxyphenyl)-4-methylhexanoic acid is sourced from PubChem (CID 69268100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).