4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol

C17H15NO3 — CID 103953912

IUPAC4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNc2cccc3ccccc23)c(O)c1O
InChIInChI=1S/C17H15NO3/c19-15-9-8-12(16(20)17(15)21)10-18-14-7-3-5-11-4-1-2-6-13(11)14/h1-9,18-21H,10H2
InChIKeyPATLEAVTHBMTOS-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.57
Rot. Bonds3

About 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol

4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol (PubChem CID 103953912) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol
PubChem CID103953912
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNc2cccc3ccccc23)c(O)c1O
InChIInChI=1S/C17H15NO3/c19-15-9-8-12(16(20)17(15)21)10-18-14-7-3-5-11-4-1-2-6-13(11)14/h1-9,18-21H,10H2
InChIKeyPATLEAVTHBMTOS-UHFFFAOYSA-N
XLogP3.57
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.57
H-Bond Donors ≤ 54
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

4-[(2-iodoanilino)methyl]benzene-1,2,3-triol
CID 103953913
3-[[2-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61318684
4-[[2-[(dimethylamino)methyl]anilino]methyl]benzene-1,2,3-triol
CID 107730732
6-methyl-2-[(naphthalen-1-ylamino)methyl]pyridin-3-ol
CID 79163427
3-[(2-methylanilino)methyl]benzene-1,2-diol
CID 61320102
3-[(quinolin-5-ylamino)methyl]benzene-1,2-diol
CID 61317236
2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61317436
4-(naphthalen-1-ylmethylamino)benzene-1,3-diol
CID 69009648
N-[(2-cyclopropylphenyl)methyl]naphthalen-1-amine
CID 79968305
2-[2-[(2,3-dihydroxyphenyl)methylamino]phenyl]acetamide
CID 61317267
N,N'-dinaphthalen-1-ylethane-1,2-diamine;dihydrochloride
CID 69046784
2-[[2-(hydroxymethyl)anilino]methyl]phenol
CID 43743175

Frequently Asked Questions

What is the IUPAC name of 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol (CID 103953912) is 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol is Oc1ccc(CNc2cccc3ccccc23)c(O)c1O.
What is the InChIKey of 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol?
The InChIKey is PATLEAVTHBMTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c19-15-9-8-12(16(20)17(15)21)10-18-14-7-3-5-11-4-1-2-6-13(11)14/h1-9,18-21H,10H2.
What are the key properties of 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol?
4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol has a molecular weight of 281.31 g/mol, XLogP of 3.57, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(naphthalen-1-ylamino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).