(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

C10H13Cl2NO — CID 161082313

IUPAC(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESC[C@@H]1OCc2c(Cl)cccc2[C@@H]1N.Cl
InChIInChI=1S/C10H12ClNO.ClH/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6;/h2-4,6,10H,5,12H2,1H3;1H/t6-,10+;/m0./s1
InChIKeyXYMSWYJHADGUPE-FXWROEHUSA-N
MW234.13 g/mol
LogP2.68
Rot. Bonds

About (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (PubChem CID 161082313) has the molecular formula C10H13Cl2NO and a molecular weight of 234.13 g/mol. Its IUPAC name is (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
PubChem CID161082313
Molecular FormulaC10H13Cl2NO
Molecular Weight234.13 g/mol
Exact Mass233.04
IUPAC Name(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESC[C@@H]1OCc2c(Cl)cccc2[C@@H]1N.Cl
InChIInChI=1S/C10H12ClNO.ClH/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6;/h2-4,6,10H,5,12H2,1H3;1H/t6-,10+;/m0./s1
InChIKeyXYMSWYJHADGUPE-FXWROEHUSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.13
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The IUPAC name of (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (CID 161082313) is (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.
What is the SMILES notation for (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The canonical SMILES for (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is C[C@@H]1OCc2c(Cl)cccc2[C@@H]1N.Cl.
What is the InChIKey of (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The InChIKey is XYMSWYJHADGUPE-FXWROEHUSA-N. The full InChI is InChI=1S/C10H12ClNO.ClH/c1-6-10(12)7-3-2-4-9(11)8(7)5-13-6;/h2-4,6,10H,5,12H2,1H3;1H/t6-,10+;/m0./s1.
What are the key properties of (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride has a molecular weight of 234.13 g/mol, XLogP of 2.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is sourced from PubChem (CID 161082313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).