methyl 2-[2-hydroxybutyl(methyl)amino]benzoate

C13H19NO3 — CID 62028637

IUPACmethyl 2-[2-hydroxybutyl(methyl)amino]benzoate
SMILESCCC(O)CN(C)c1ccccc1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-4-10(15)9-14(2)12-8-6-5-7-11(12)13(16)17-3/h5-8,10,15H,4,9H2,1-3H3
InChIKeyBNFMNAYFJSSNFU-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.68
Rot. Bonds5

About methyl 2-[2-hydroxybutyl(methyl)amino]benzoate

methyl 2-[2-hydroxybutyl(methyl)amino]benzoate (PubChem CID 62028637) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 2-[2-hydroxybutyl(methyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-hydroxybutyl(methyl)amino]benzoate
PubChem CID62028637
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 2-[2-hydroxybutyl(methyl)amino]benzoate
SMILESCCC(O)CN(C)c1ccccc1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-4-10(15)9-14(2)12-8-6-5-7-11(12)13(16)17-3/h5-8,10,15H,4,9H2,1-3H3
InChIKeyBNFMNAYFJSSNFU-UHFFFAOYSA-N
XLogP1.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 117029506
methyl 2-[methyl(prop-2-enyl)amino]benzoate
CID 60695038
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CID 62027309
methyl 2-[methyl(2-methylsulfonylethyl)amino]benzoate
CID 62027116
3-(2-methoxycarbonyl-N-methylanilino)-2,2-dimethylpropanoic acid
CID 79619521
methyl 2-[(2,6-difluorophenyl)methyl-methylamino]benzoate
CID 114933153
methyl 2-[2-cyanoethyl(methyl)amino]benzoate
CID 60694305
methyl 2-[methyl-[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoate
CID 62626101
methyl 2-[2-bromopropanoyl(methyl)amino]benzoate
CID 11392410
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 2-[carbamoyl-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]benzoate
CID 70481332
methyl 2-[methyl-[2-(2-oxo-1-pyridinyl)ethyl]amino]benzoate
CID 82899565

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-hydroxybutyl(methyl)amino]benzoate?
The IUPAC name of methyl 2-[2-hydroxybutyl(methyl)amino]benzoate (CID 62028637) is methyl 2-[2-hydroxybutyl(methyl)amino]benzoate.
What is the SMILES notation for methyl 2-[2-hydroxybutyl(methyl)amino]benzoate?
The canonical SMILES for methyl 2-[2-hydroxybutyl(methyl)amino]benzoate is CCC(O)CN(C)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[2-hydroxybutyl(methyl)amino]benzoate?
The InChIKey is BNFMNAYFJSSNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-10(15)9-14(2)12-8-6-5-7-11(12)13(16)17-3/h5-8,10,15H,4,9H2,1-3H3.
What are the key properties of methyl 2-[2-hydroxybutyl(methyl)amino]benzoate?
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate has a molecular weight of 237.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-hydroxybutyl(methyl)amino]benzoate is sourced from PubChem (CID 62028637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).