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

C14H15NO2 — CID 82681028

IUPAC2-[(3-methylanilino)methyl]benzene-1,4-diol
SMILESCc1cccc(NCc2cc(O)ccc2O)c1
InChIInChI=1S/C14H15NO2/c1-10-3-2-4-12(7-10)15-9-11-8-13(16)5-6-14(11)17/h2-8,15-17H,9H2,1H3
InChIKeyDGXNDGNJDSIDKK-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.02
Rot. Bonds3

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

2-[(3-methylanilino)methyl]benzene-1,4-diol (PubChem CID 82681028) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[(3-methylanilino)methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(3-methylanilino)methyl]benzene-1,4-diol
PubChem CID82681028
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name2-[(3-methylanilino)methyl]benzene-1,4-diol
SMILESCc1cccc(NCc2cc(O)ccc2O)c1
InChIInChI=1S/C14H15NO2/c1-10-3-2-4-12(7-10)15-9-11-8-13(16)5-6-14(11)17/h2-8,15-17H,9H2,1H3
InChIKeyDGXNDGNJDSIDKK-UHFFFAOYSA-N
XLogP3.02
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
4-methyl-2-[[3-(trifluoromethyl)anilino]methyl]phenol
CID 63323664
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
2-[(pyridin-3-ylamino)methyl]benzene-1,4-diol
CID 82674879
2-[2-[(3-methylanilino)methyl]phenyl]acetic acid
CID 115461361
N-[(2-ethylphenyl)methyl]-3-methylaniline
CID 21444100
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
4-methyl-2-[[3-(2-methylpropoxy)anilino]methyl]phenol
CID 63325074
3-[(2-methylphenyl)methylamino]phenol
CID 28722272
4-amino-2-[[3-(methoxymethyl)anilino]methyl]phenol
CID 70009939
4-[[3-(methoxymethyl)anilino]methyl]benzene-1,3-diol
CID 43672155

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylanilino)methyl]benzene-1,4-diol?
The IUPAC name of 2-[(3-methylanilino)methyl]benzene-1,4-diol (CID 82681028) is 2-[(3-methylanilino)methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(3-methylanilino)methyl]benzene-1,4-diol?
The canonical SMILES for 2-[(3-methylanilino)methyl]benzene-1,4-diol is Cc1cccc(NCc2cc(O)ccc2O)c1.
What is the InChIKey of 2-[(3-methylanilino)methyl]benzene-1,4-diol?
The InChIKey is DGXNDGNJDSIDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-3-2-4-12(7-10)15-9-11-8-13(16)5-6-14(11)17/h2-8,15-17H,9H2,1H3.
What are the key properties of 2-[(3-methylanilino)methyl]benzene-1,4-diol?
2-[(3-methylanilino)methyl]benzene-1,4-diol has a molecular weight of 229.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylanilino)methyl]benzene-1,4-diol is sourced from PubChem (CID 82681028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).