(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride

C16H18ClNO3 — CID 14809028

IUPAC(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
SMILESCl.NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H17NO3.ClH/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;1H/t14-,15-;/m1./s1
InChIKeyPQPGUUQPTSMLKU-CTHHTMFSSA-N
MW307.78 g/mol
LogP2.83
Rot. Bonds2

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

(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride (PubChem CID 14809028) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride.

Molecular Properties

Compound Name(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
PubChem CID14809028
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
SMILESCl.NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O
InChIInChI=1S/C16H17NO3.ClH/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;1H/t14-,15-;/m1./s1
InChIKeyPQPGUUQPTSMLKU-CTHHTMFSSA-N
XLogP2.83
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.83
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 (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The IUPAC name of (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride (CID 14809028) is (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride.
What is the SMILES notation for (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The canonical SMILES for (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride is Cl.NC[C@H]1O[C@@H](c2ccccc2)Cc2c1ccc(O)c2O.
What is the InChIKey of (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
The InChIKey is PQPGUUQPTSMLKU-CTHHTMFSSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/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;1H/t14-,15-;/m1./s1.
What are the key properties of (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride?
(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 2.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride is sourced from PubChem (CID 14809028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).