methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate

C15H23NO3 — CID 112606468

IUPACmethyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cccc(C)c1O
InChIInChI=1S/C15H23NO3/c1-10(2)8-13(15(18)19-4)16-9-12-7-5-6-11(3)14(12)17/h5-7,10,13,16-17H,8-9H2,1-4H3
InChIKeyWVWXYFDDXYTENG-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.38
Rot. Bonds6

About methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate

methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate (PubChem CID 112606468) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
PubChem CID112606468
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cccc(C)c1O
InChIInChI=1S/C15H23NO3/c1-10(2)8-13(15(18)19-4)16-9-12-7-5-6-11(3)14(12)17/h5-7,10,13,16-17H,8-9H2,1-4H3
InChIKeyWVWXYFDDXYTENG-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
2-[[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]methyl]benzoic acid
CID 103245773
methyl 2-[(4-chloro-2-methylphenyl)methylamino]-4-methylpentanoate
CID 103275372
methyl 2-[(3-cyano-2-fluorophenyl)methylamino]-4-methylpentanoate
CID 107114513
methyl 2-[(2-methylphenyl)methylamino]butanoate
CID 115353062
(2R)-2-[(2-hydroxy-3-methylphenyl)methylamino]-N-methylpropanamide
CID 103923547
methyl 4-methyl-2-[(2,4,6-trimethylphenyl)methylamino]pentanoate
CID 43688936
methyl 4-methyl-2-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)pentanoate
CID 80650294
methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
CID 43688899
2-methyl-6-[(5-methylhexan-2-ylamino)methyl]phenol
CID 112553862
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
methyl (2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 944657

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate (CID 112606468) is methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1cccc(C)c1O.
What is the InChIKey of methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate?
The InChIKey is WVWXYFDDXYTENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-10(2)8-13(15(18)19-4)16-9-12-7-5-6-11(3)14(12)17/h5-7,10,13,16-17H,8-9H2,1-4H3.
What are the key properties of methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate?
methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate has a molecular weight of 265.35 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-3-methylphenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 112606468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).