methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate

C16H17NO4 — CID 107705419

IUPACmethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C16H17NO4/c1-10(11-7-12(18)9-13(19)8-11)17-15-6-4-3-5-14(15)16(20)21-2/h3-10,17-19H,1-2H3
InChIKeyKHNQKTCVXCWKJR-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.06
Rot. Bonds4

About methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate

methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate (PubChem CID 107705419) has the molecular formula C16H17NO4 and a molecular weight of 287.32 g/mol. Its IUPAC name is methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate
PubChem CID107705419
Molecular FormulaC16H17NO4
Molecular Weight287.32 g/mol
Exact Mass287.12
IUPAC Namemethyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(C)c1cc(O)cc(O)c1
InChIInChI=1S/C16H17NO4/c1-10(11-7-12(18)9-13(19)8-11)17-15-6-4-3-5-14(15)16(20)21-2/h3-10,17-19H,1-2H3
InChIKeyKHNQKTCVXCWKJR-UHFFFAOYSA-N
XLogP3.06
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322026
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995
methyl 2-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774553
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-5-methylbenzoate
CID 43679229
methyl 2-[1-(3-methylthiophen-2-yl)ethylamino]benzoate
CID 63991837
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
methyl 5-fluoro-2-(1-phenylethylamino)benzoate
CID 43735544
ethyl 2-[1-(4-methylphenyl)ethylamino]benzoate
CID 43322188
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
5-[1-[2-(difluoromethoxy)anilino]ethyl]benzene-1,3-diol
CID 107705148
methyl 2-[1-(5-chlorothiophen-2-yl)ethylamino]benzoate
CID 43439198
2-[1-(3-hydroxyphenyl)ethylamino]-N,N-dimethylbenzamide
CID 43738358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate?
The IUPAC name of methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate (CID 107705419) is methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate?
The canonical SMILES for methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate is COC(=O)c1ccccc1NC(C)c1cc(O)cc(O)c1.
What is the InChIKey of methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate?
The InChIKey is KHNQKTCVXCWKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10(11-7-12(18)9-13(19)8-11)17-15-6-4-3-5-14(15)16(20)21-2/h3-10,17-19H,1-2H3.
What are the key properties of methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate?
methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate has a molecular weight of 287.32 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(3,5-dihydroxyphenyl)ethylamino]benzoate is sourced from PubChem (CID 107705419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).