methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate

C13H19NO3 — CID 22287213

IUPACmethyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(C)(C)O)c1
InChIInChI=1S/C13H19NO3/c1-9-5-6-10(12(15)17-4)7-11(9)14-8-13(2,3)16/h5-7,14,16H,8H2,1-4H3
InChIKeyPVHIOJNDUFNOBC-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.96
Rot. Bonds4

About methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate

methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate (PubChem CID 22287213) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
PubChem CID22287213
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(C)(C)O)c1
InChIInChI=1S/C13H19NO3/c1-9-5-6-10(12(15)17-4)7-11(9)14-8-13(2,3)16/h5-7,14,16H,8H2,1-4H3
InChIKeyPVHIOJNDUFNOBC-UHFFFAOYSA-N
XLogP1.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2,2-dimethoxyethylamino)-4-methylbenzoate
CID 63685165
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
methyl 3-(hexylamino)-4-methylbenzoate
CID 43228580
methyl 3-[(3,5-dimethylphenyl)methylamino]-4-methylbenzoate
CID 60690722
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 63644860
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
methyl 4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-methylbenzoate
CID 81410818
methyl 3-[(4-methoxy-4-methylpentan-2-yl)amino]-4-methylbenzoate
CID 43680459
methyl 3-[(2,6-difluorophenyl)methylamino]-4-methylbenzoate
CID 43680485
methyl 4-methyl-3-[(3-methylthiophen-2-yl)methylamino]benzoate
CID 43680502
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
methyl 3-(ethylsulfonylamino)-4-methylbenzoate
CID 6466185

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate (CID 22287213) is methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCC(C)(C)O)c1.
What is the InChIKey of methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate?
The InChIKey is PVHIOJNDUFNOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-5-6-10(12(15)17-4)7-11(9)14-8-13(2,3)16/h5-7,14,16H,8H2,1-4H3.
What are the key properties of methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate?
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate has a molecular weight of 237.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate is sourced from PubChem (CID 22287213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).