3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol

C16H17NO2 — CID 61319273

IUPAC3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C16H17NO2/c18-15-6-2-5-13(16(15)19)10-17-14-8-7-11-3-1-4-12(11)9-14/h2,5-9,17-19H,1,3-4,10H2
InChIKeyHVDOYESVLYPPMV-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.20
Rot. Bonds3

About 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol

3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol (PubChem CID 61319273) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol
PubChem CID61319273
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol
SMILESOc1cccc(CNc2ccc3c(c2)CCC3)c1O
InChIInChI=1S/C16H17NO2/c18-15-6-2-5-13(16(15)19)10-17-14-8-7-11-3-1-4-12(11)9-14/h2,5-9,17-19H,1,3-4,10H2
InChIKeyHVDOYESVLYPPMV-UHFFFAOYSA-N
XLogP3.20
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)methyl]benzene-1,2-diol
CID 61320305
methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoate
CID 43760885
4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]-2-fluorophenol
CID 107685267
3-[[3-(hydroxymethyl)anilino]methyl]benzene-1,2-diol
CID 61319500
N-[(5-chloro-2-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 114841362
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 43393583
N-[(6-methyl-2-pyridinyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 79268037
N'-(2,3-dihydro-1H-inden-5-yl)-N-methylmethanediamine
CID 115226489
3-[(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)methyl]benzene-1,2-diol
CID 61320351
N-[(2-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 102876223
N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 784383
N-[[4-(methylamino)phenyl]methyl]-5,6,7,8-tetrahydronaphthalen-2-amine
CID 115212622

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol?
The IUPAC name of 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol (CID 61319273) is 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol?
The canonical SMILES for 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol is Oc1cccc(CNc2ccc3c(c2)CCC3)c1O.
What is the InChIKey of 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol?
The InChIKey is HVDOYESVLYPPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c18-15-6-2-5-13(16(15)19)10-17-14-8-7-11-3-1-4-12(11)9-14/h2,5-9,17-19H,1,3-4,10H2.
What are the key properties of 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol?
3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol has a molecular weight of 255.32 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzene-1,2-diol is sourced from PubChem (CID 61319273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).