methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate

C14H21NO3 — CID 106509046

IUPACmethyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate
SMILESCOC(=O)C(CN)(CCCO)c1ccccc1C
InChIInChI=1S/C14H21NO3/c1-11-6-3-4-7-12(11)14(10-15,8-5-9-16)13(17)18-2/h3-4,6-7,16H,5,8-10,15H2,1-2H3
InChIKeySGCBYVUNQASTSK-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.14
Rot. Bonds6

About methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate

methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate (PubChem CID 106509046) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate
PubChem CID106509046
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate
SMILESCOC(=O)C(CN)(CCCO)c1ccccc1C
InChIInChI=1S/C14H21NO3/c1-11-6-3-4-7-12(11)14(10-15,8-5-9-16)13(17)18-2/h3-4,6-7,16H,5,8-10,15H2,1-2H3
InChIKeySGCBYVUNQASTSK-UHFFFAOYSA-N
XLogP1.14
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(aminomethyl)-6,6,6-trifluoro-2-(2-methylphenyl)hexanoate
CID 106509037
methyl 2-(aminomethyl)-4-butoxy-2-(2-methylphenyl)butanoate
CID 106509042
methyl 2-(aminomethyl)-4,4-difluoro-2-(2-methylphenyl)butanoate
CID 106509032
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-6-hydroxyhexanoate
CID 106490555
2-(aminomethyl)-2-(2-methylphenyl)hexanoic acid
CID 106509081
ethyl 2-(aminomethyl)-5-hydroxy-2-phenylpentanoate
CID 106509563
methyl 2-(aminomethyl)-2-phenylhexanoate
CID 106489213
methyl 2-(aminomethyl)-5-fluoro-2-phenylpentanoate
CID 106489227
methyl 2-(aminomethyl)-2-(2-methylphenyl)-3-(2-methyl-1,3-thiazol-4-yl)propanoate
CID 106509013
methyl 2-(aminomethyl)-3-fluoro-2-(2-hydroxyphenyl)propanoate
CID 105484464
2-(aminomethyl)-5-hydroxy-2-(4-methylphenyl)pentanoic acid
CID 106509245
2-(aminomethyl)-5,5,5-trifluoro-2-(2-methylphenyl)pentanoic acid
CID 106509167

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate?
The IUPAC name of methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate (CID 106509046) is methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate?
The canonical SMILES for methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate is COC(=O)C(CN)(CCCO)c1ccccc1C.
What is the InChIKey of methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate?
The InChIKey is SGCBYVUNQASTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11-6-3-4-7-12(11)14(10-15,8-5-9-16)13(17)18-2/h3-4,6-7,16H,5,8-10,15H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate?
methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate has a molecular weight of 251.33 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5-hydroxy-2-(2-methylphenyl)pentanoate is sourced from PubChem (CID 106509046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).