methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate

C14H21NO4 — CID 43732353

IUPACmethyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1ccc(O)cc1O)C(=O)OC
InChIInChI=1S/C14H21NO4/c1-4-9(2)13(14(18)19-3)15-8-10-5-6-11(16)7-12(10)17/h5-7,9,13,15-17H,4,8H2,1-3H3
InChIKeyJWJLQEDNAGWSLK-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.78
Rot. Bonds6

About methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate

methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate (PubChem CID 43732353) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
PubChem CID43732353
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namemethyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate
SMILESCCC(C)C(NCc1ccc(O)cc1O)C(=O)OC
InChIInChI=1S/C14H21NO4/c1-4-9(2)13(14(18)19-3)15-8-10-5-6-11(16)7-12(10)17/h5-7,9,13,15-17H,4,8H2,1-3H3
InChIKeyJWJLQEDNAGWSLK-UHFFFAOYSA-N
XLogP1.78
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-bromo-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 43230998
methyl 2-[(2-bromo-4-fluorophenyl)methylamino]-3-methylpentanoate
CID 104578657
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
methyl 2-[[4-(difluoromethyl)phenyl]methylamino]-3-methylpentanoate
CID 115523737
methyl 2-[(3,4-dimethylphenyl)methylamino]-3-methylpentanoate
CID 43788486
methyl 2-[(2-hydroxy-5-methylphenyl)methylamino]-3-methylbutanoate
CID 63327146
methyl 2-[(2,3-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 43732350
4-ethylbenzene-1,3-diol;methoxymethane
CID 70585876
methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
CID 43732325
4-[[1-(2-methoxyphenyl)ethylamino]methyl]benzene-1,3-diol
CID 43202064

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate?
The IUPAC name of methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate (CID 43732353) is methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate is CCC(C)C(NCc1ccc(O)cc1O)C(=O)OC.
What is the InChIKey of methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate?
The InChIKey is JWJLQEDNAGWSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-9(2)13(14(18)19-3)15-8-10-5-6-11(16)7-12(10)17/h5-7,9,13,15-17H,4,8H2,1-3H3.
What are the key properties of methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate?
methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate has a molecular weight of 267.32 g/mol, XLogP of 1.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,4-dihydroxyphenyl)methylamino]-3-methylpentanoate is sourced from PubChem (CID 43732353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).