1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol

C16H17NO3 — CID 4518925

IUPAC1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNCC1OC(c2ccccc2)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2
InChIKeySUHGRZPINGKYNV-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.41
Rot. Bonds2

About 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol

1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol (PubChem CID 4518925) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol.

Molecular Properties

Compound Name1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
PubChem CID4518925
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
SMILESNCC1OC(c2ccccc2)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2
InChIKeySUHGRZPINGKYNV-UHFFFAOYSA-N
XLogP2.41
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol?
The IUPAC name of 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol (CID 4518925) is 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol.
What is the SMILES notation for 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol?
The canonical SMILES for 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol is NCC1OC(c2ccccc2)Cc2c1ccc(O)c2O.
What is the InChIKey of 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol?
The InChIKey is SUHGRZPINGKYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c17-9-15-11-6-7-13(18)16(19)12(11)8-14(20-15)10-4-2-1-3-5-10/h1-7,14-15,18-19H,8-9,17H2.
What are the key properties of 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol?
1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol has a molecular weight of 271.32 g/mol, XLogP of 2.41, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol is sourced from PubChem (CID 4518925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).