methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate

C14H21NO3 — CID 63327146

IUPACmethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1cc(C)ccc1O)C(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)13(14(17)18-4)15-8-11-7-10(3)5-6-12(11)16/h5-7,9,13,15-16H,8H2,1-4H3
InChIKeyRBHHVVZYZMUKPP-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate

methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate (PubChem CID 63327146) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
PubChem CID63327146
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1cc(C)ccc1O)C(C)C
InChIInChI=1S/C14H21NO3/c1-9(2)13(14(17)18-4)15-8-11-7-10(3)5-6-12(11)16/h5-7,9,13,15-16H,8H2,1-4H3
InChIKeyRBHHVVZYZMUKPP-UHFFFAOYSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.99
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 (2S)-2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 61142716
4-methyl-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 63327011
(2R)-2-[(2-methoxy-5-methylphenyl)methylamino]-3-methylbutanoic acid
CID 93056746
2-[(2-hydroxy-5-methylphenyl)methylamino]-N-methylpropanamide
CID 63324695
methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
methyl 2-[(2-hydroxy-5-methylbenzoyl)amino]-3-methylbutanoate
CID 43386291
2-[[[(2S)-1-hydroxypropan-2-yl]amino]methyl]-4-methylphenol
CID 95379080
2-[[[1-(dimethylamino)-3-methylbutan-2-yl]amino]methyl]-4-methylphenol
CID 55205892
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
CID 43732353
2-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]-4-methylphenol
CID 81371547
methyl (2S)-2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-3-methylbutanoate
CID 43452085
3-[(2-hydroxy-5-methylphenyl)methylamino]butanenitrile
CID 104586902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate (CID 63327146) is methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate is COC(=O)C(NCc1cc(C)ccc1O)C(C)C.
What is the InChIKey of methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate?
The InChIKey is RBHHVVZYZMUKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)13(14(17)18-4)15-8-11-7-10(3)5-6-12(11)16/h5-7,9,13,15-16H,8H2,1-4H3.
What are the key properties of methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate?
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate has a molecular weight of 251.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 63327146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).