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

C17H19NO3 — CID 107730407

IUPAC4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNC2CCCc3ccccc32)c(O)c1O
InChIInChI=1S/C17H19NO3/c19-15-9-8-12(16(20)17(15)21)10-18-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,18-21H,3,5,7,10H2
InChIKeyWVWHPERXJKTTDI-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.97
Rot. Bonds3

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

4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol (PubChem CID 107730407) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol
PubChem CID107730407
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNC2CCCc3ccccc32)c(O)c1O
InChIInChI=1S/C17H19NO3/c19-15-9-8-12(16(20)17(15)21)10-18-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,18-21H,3,5,7,10H2
InChIKeyWVWHPERXJKTTDI-UHFFFAOYSA-N
XLogP2.97
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.97
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

2-fluoro-6-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
CID 115951009
N-[(2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43079139
N-[(2-ethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62391908
2,6-dibromo-4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]phenol
CID 103602756
N-[(2,4,5-trimethylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43220614
N-[(2-chloro-4-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 106862360
N-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62123469
2-[(2,3-dihydro-1H-inden-1-ylamino)methyl]-4-fluorophenol
CID 103948018
N-[(2,3,4-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3126346
N-[(2,3,6-trichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 43234580
4-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]benzene-1,2,3-triol
CID 103953173
N-(pyridin-4-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3755839

Frequently Asked Questions

What is the IUPAC name of 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol (CID 107730407) is 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol is Oc1ccc(CNC2CCCc3ccccc32)c(O)c1O.
What is the InChIKey of 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol?
The InChIKey is WVWHPERXJKTTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c19-15-9-8-12(16(20)17(15)21)10-18-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-9,14,18-21H,3,5,7,10H2.
What are the key properties of 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol?
4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol has a molecular weight of 285.34 g/mol, XLogP of 2.97, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,2,3,4-tetrahydronaphthalen-1-ylamino)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 107730407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).