methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate

C15H24N2O4 — CID 106250848

IUPACmethyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate
SMILESCOCCC(C)(O)CNc1cc(C)c(N)c(C(=O)OC)c1
InChIInChI=1S/C15H24N2O4/c1-10-7-11(8-12(13(10)16)14(18)21-4)17-9-15(2,19)5-6-20-3/h7-8,17,19H,5-6,9,16H2,1-4H3
InChIKeySMWFDSQAHVHUKW-UHFFFAOYSA-N
MW296.37 g/mol
LogP1.56
Rot. Bonds7

About methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate

methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate (PubChem CID 106250848) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate
PubChem CID106250848
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namemethyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate
SMILESCOCCC(C)(O)CNc1cc(C)c(N)c(C(=O)OC)c1
InChIInChI=1S/C15H24N2O4/c1-10-7-11(8-12(13(10)16)14(18)21-4)17-9-15(2,19)5-6-20-3/h7-8,17,19H,5-6,9,16H2,1-4H3
InChIKeySMWFDSQAHVHUKW-UHFFFAOYSA-N
XLogP1.56
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-5-[(1-hydroxy-3-methoxypropan-2-yl)amino]-3-methylbenzoate
CID 106184215
methyl 2-amino-5-(4-hydroxypentylamino)-3-methylbenzoate
CID 106119813
methyl 2-amino-5-[(5-hydroxy-4-methylpentyl)amino]-3-methylbenzoate
CID 106154587
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate
CID 82882452
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
2-amino-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoic acid
CID 115358128
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2,5-dimethylbenzamide
CID 103712693
5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]pyridine-2-carboxylic acid
CID 106256960
2-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4,5-dimethylbenzenesulfonamide
CID 106249745
2-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-4-methylbenzoic acid
CID 114165013
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate?
The IUPAC name of methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate (CID 106250848) is methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate.
What is the SMILES notation for methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate?
The canonical SMILES for methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate is COCCC(C)(O)CNc1cc(C)c(N)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate?
The InChIKey is SMWFDSQAHVHUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-10-7-11(8-12(13(10)16)14(18)21-4)17-9-15(2,19)5-6-20-3/h7-8,17,19H,5-6,9,16H2,1-4H3.
What are the key properties of methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate?
methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate has a molecular weight of 296.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(2-hydroxy-4-methoxy-2-methylbutyl)amino]-3-methylbenzoate is sourced from PubChem (CID 106250848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).