(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

C16H18ClNO2 — CID 45264858

IUPAC(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c(O)cccc21
InChIInChI=1S/C16H17NO2.ClH/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11;/h1-8,15-16,18H,9-10,17H2;1H/t15-,16-;/m0./s1
InChIKeyDIYPFWJJZMUWIU-MOGJOVFKSA-N
MW291.78 g/mol
LogP3.13
Rot. Bonds2

About (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride

(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (PubChem CID 45264858) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
PubChem CID45264858
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride
SMILESCl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c(O)cccc21
InChIInChI=1S/C16H17NO2.ClH/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11;/h1-8,15-16,18H,9-10,17H2;1H/t15-,16-;/m0./s1
InChIKeyDIYPFWJJZMUWIU-MOGJOVFKSA-N
XLogP3.13
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride (CID 45264858) is (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c(O)cccc21.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
The InChIKey is DIYPFWJJZMUWIU-MOGJOVFKSA-N. The full InChI is InChI=1S/C16H17NO2.ClH/c17-10-16-12-7-4-8-14(18)13(12)9-15(19-16)11-5-2-1-3-6-11;/h1-8,15-16,18H,9-10,17H2;1H/t15-,16-;/m0./s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride?
(1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride has a molecular weight of 291.78 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromen-5-ol;hydrochloride is sourced from PubChem (CID 45264858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).