3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol

C15H17NO3 — CID 61318048

IUPAC3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol
SMILESCOc1ccc(CNCc2cccc(O)c2O)cc1
InChIInChI=1S/C15H17NO3/c1-19-13-7-5-11(6-8-13)9-16-10-12-3-2-4-14(17)15(12)18/h2-8,16-18H,9-10H2,1H3
InChIKeyCNVMXTIYTRLNRY-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.40
Rot. Bonds5

About 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol

3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol (PubChem CID 61318048) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol
PubChem CID61318048
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol
SMILESCOc1ccc(CNCc2cccc(O)c2O)cc1
InChIInChI=1S/C15H17NO3/c1-19-13-7-5-11(6-8-13)9-16-10-12-3-2-4-14(17)15(12)18/h2-8,16-18H,9-10H2,1H3
InChIKeyCNVMXTIYTRLNRY-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
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-methoxy-6-[[(4-methoxyphenyl)methylamino]methyl]phenol;oxalic acid
CID 163327227
3-[[[4-(difluoromethoxy)phenyl]methylamino]methyl]benzene-1,2-diol
CID 61318661
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
2-methoxy-6-[[(4-propoxyphenyl)methylamino]methyl]phenol
CID 45030034
3-[[(2-hydroxyphenyl)methylamino]methyl]benzene-1,2-diol
CID 114331529
3-[[[(1R)-1-(4-methoxyphenyl)ethyl]amino]methyl]benzene-1,2-diol
CID 81370718
2-bromo-6-[[2-(4-methoxyphenyl)ethylamino]methyl]phenol
CID 61390265
4-chloro-2-[[(4-methoxyphenyl)methylamino]methyl]phenol;hydrochloride
CID 25163886
N-[(3-ethoxy-2-methylphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 163367032
1-(4-methoxyphenyl)-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 17054326
5-bromo-7-[[(4-methoxyphenyl)methylamino]methyl]quinolin-8-ol
CID 131987078
2-(2-hydroxyphenyl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2544461

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol (CID 61318048) is 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol is COc1ccc(CNCc2cccc(O)c2O)cc1.
What is the InChIKey of 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is CNVMXTIYTRLNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-19-13-7-5-11(6-8-13)9-16-10-12-3-2-4-14(17)15(12)18/h2-8,16-18H,9-10H2,1H3.
What are the key properties of 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol?
3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 259.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methoxyphenyl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 61318048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).