3-[(3-ethoxyanilino)methyl]benzene-1,2-diol

C15H17NO3 — CID 61319719

IUPAC3-[(3-ethoxyanilino)methyl]benzene-1,2-diol
SMILESCCOc1cccc(NCc2cccc(O)c2O)c1
InChIInChI=1S/C15H17NO3/c1-2-19-13-7-4-6-12(9-13)16-10-11-5-3-8-14(17)15(11)18/h3-9,16-18H,2,10H2,1H3
InChIKeyPYASKFHVBDGUQX-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.11
Rot. Bonds5

About 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol

3-[(3-ethoxyanilino)methyl]benzene-1,2-diol (PubChem CID 61319719) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(3-ethoxyanilino)methyl]benzene-1,2-diol
PubChem CID61319719
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[(3-ethoxyanilino)methyl]benzene-1,2-diol
SMILESCCOc1cccc(NCc2cccc(O)c2O)c1
InChIInChI=1S/C15H17NO3/c1-2-19-13-7-4-6-12(9-13)16-10-11-5-3-8-14(17)15(11)18/h3-9,16-18H,2,10H2,1H3
InChIKeyPYASKFHVBDGUQX-UHFFFAOYSA-N
XLogP3.11
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[3-[(2,3-dihydroxyphenyl)methylamino]phenoxy]acetamide
CID 61317866
N-[(2-bromophenyl)methyl]-3-ethoxyaniline
CID 54865434
3-ethoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 54800907
2-ethoxy-6-[(3-iodoanilino)methyl]phenol
CID 28977257
ethyl 3-[(2,3-dihydroxyphenyl)methylamino]benzoate
CID 61319901
N-[(2-cyclopropylphenyl)methyl]-3-ethoxyaniline
CID 79979514
N-[(2-ethoxyphenyl)methyl]-3-propoxyaniline
CID 43693650
2-fluoro-6-[[3-(2-methoxyethoxy)anilino]methyl]phenol
CID 115951590
3-ethoxy-N-propylaniline
CID 54800867
N-(3-ethoxyphenyl)hydroxylamine
CID 13347158
3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61319500
3-ethoxy-N-(pyridin-4-ylmethyl)aniline
CID 54864999

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol (CID 61319719) is 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol is CCOc1cccc(NCc2cccc(O)c2O)c1.
What is the InChIKey of 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol?
The InChIKey is PYASKFHVBDGUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-19-13-7-4-6-12(9-13)16-10-11-5-3-8-14(17)15(11)18/h3-9,16-18H,2,10H2,1H3.
What are the key properties of 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol?
3-[(3-ethoxyanilino)methyl]benzene-1,2-diol has a molecular weight of 259.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxyanilino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61319719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).