methyl 2-cyano-3-(3-hydroxybutylamino)benzoate

C13H16N2O3 — CID 86818093

IUPACmethyl 2-cyano-3-(3-hydroxybutylamino)benzoate
SMILESCOC(=O)c1cccc(NCCC(C)O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-9(16)6-7-15-12-5-3-4-10(11(12)8-14)13(17)18-2/h3-5,9,15-16H,6-7H2,1-2H3
InChIKeyKLSDWLUVAUVEIX-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.53
Rot. Bonds5

About methyl 2-cyano-3-(3-hydroxybutylamino)benzoate

methyl 2-cyano-3-(3-hydroxybutylamino)benzoate (PubChem CID 86818093) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-cyano-3-(3-hydroxybutylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-(3-hydroxybutylamino)benzoate
PubChem CID86818093
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-cyano-3-(3-hydroxybutylamino)benzoate
SMILESCOC(=O)c1cccc(NCCC(C)O)c1C#N
InChIInChI=1S/C13H16N2O3/c1-9(16)6-7-15-12-5-3-4-10(11(12)8-14)13(17)18-2/h3-5,9,15-16H,6-7H2,1-2H3
InChIKeyKLSDWLUVAUVEIX-UHFFFAOYSA-N
XLogP1.53
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
methyl 2-cyano-3-ethylbenzoate
CID 129259589
2-(3-hydroxybutylamino)benzonitrile
CID 64910857
methyl 2-cyano-3-[(2-ethoxy-2-oxoacetyl)amino]benzoate
CID 12715763
methyl 2-cyano-3-ethylsulfanylbenzoate
CID 91876242
methyl 3-chloro-2-cyanobenzoate
CID 55264601
methyl 2-(2-hydroxypropylamino)benzoate
CID 13220321
2-bromo-6-(3-hydroxypentylamino)benzonitrile
CID 114881411
ethyl 2-cyano-3-hydrazinylbenzoate
CID 134642108
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
CID 55433295
4-(2-methylanilino)butan-2-ol
CID 112693026

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-(3-hydroxybutylamino)benzoate?
The IUPAC name of methyl 2-cyano-3-(3-hydroxybutylamino)benzoate (CID 86818093) is methyl 2-cyano-3-(3-hydroxybutylamino)benzoate.
What is the SMILES notation for methyl 2-cyano-3-(3-hydroxybutylamino)benzoate?
The canonical SMILES for methyl 2-cyano-3-(3-hydroxybutylamino)benzoate is COC(=O)c1cccc(NCCC(C)O)c1C#N.
What is the InChIKey of methyl 2-cyano-3-(3-hydroxybutylamino)benzoate?
The InChIKey is KLSDWLUVAUVEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9(16)6-7-15-12-5-3-4-10(11(12)8-14)13(17)18-2/h3-5,9,15-16H,6-7H2,1-2H3.
What are the key properties of methyl 2-cyano-3-(3-hydroxybutylamino)benzoate?
methyl 2-cyano-3-(3-hydroxybutylamino)benzoate has a molecular weight of 248.28 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-(3-hydroxybutylamino)benzoate is sourced from PubChem (CID 86818093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).