benzyl 3-aminobenzoate;methanol

C15H17NO3 — CID 142867139

IUPACbenzyl 3-aminobenzoate;methanol
SMILESCO.Nc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C14H13NO2.CH4O/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11;1-2/h1-9H,10,15H2;2H,1H3
InChIKeyABHPMUXSWHLSQZ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.23
Rot. Bonds3

About benzyl 3-aminobenzoate;methanol

benzyl 3-aminobenzoate;methanol (PubChem CID 142867139) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is benzyl 3-aminobenzoate;methanol.

Molecular Properties

Compound Namebenzyl 3-aminobenzoate;methanol
PubChem CID142867139
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Namebenzyl 3-aminobenzoate;methanol
SMILESCO.Nc1cccc(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C14H13NO2.CH4O/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11;1-2/h1-9H,10,15H2;2H,1H3
InChIKeyABHPMUXSWHLSQZ-UHFFFAOYSA-N
XLogP2.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxybenzoate
CID 11736317
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
benzyl benzoate
CID 2345
benzyl 3-tert-butylbenzoate
CID 59132221
pyridin-3-ylmethyl 3-aminobenzoate
CID 61321631
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3-acetyloxybenzoate
CID 11334719
(3-phenylmethoxycarbonylphenyl)boronic acid
CID 2773249
benzyl acetate;benzyl benzoate
CID 158805672
1-O-benzyl 3-O-tert-butyl 5-aminobenzene-1,3-dicarboxylate
CID 11645573
benzyl (2S)-2-[(3-aminobenzoyl)amino]propanoate
CID 54284378

Frequently Asked Questions

What is the IUPAC name of benzyl 3-aminobenzoate;methanol?
The IUPAC name of benzyl 3-aminobenzoate;methanol (CID 142867139) is benzyl 3-aminobenzoate;methanol.
What is the SMILES notation for benzyl 3-aminobenzoate;methanol?
The canonical SMILES for benzyl 3-aminobenzoate;methanol is CO.Nc1cccc(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 3-aminobenzoate;methanol?
The InChIKey is ABHPMUXSWHLSQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2.CH4O/c15-13-8-4-7-12(9-13)14(16)17-10-11-5-2-1-3-6-11;1-2/h1-9H,10,15H2;2H,1H3.
What are the key properties of benzyl 3-aminobenzoate;methanol?
benzyl 3-aminobenzoate;methanol has a molecular weight of 259.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-aminobenzoate;methanol is sourced from PubChem (CID 142867139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).