(3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

C11H15Cl2NO — CID 159297144

IUPAC(3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCC[C@H]1OCc2cccc(Cl)c2[C@@H]1N.Cl
InChIInChI=1S/C11H14ClNO.ClH/c1-2-9-11(13)10-7(6-14-9)4-3-5-8(10)12;/h3-5,9,11H,2,6,13H2,1H3;1H/t9-,11-;/m1./s1
InChIKeyQAIMTHNKXZXYSB-FOKYBFFNSA-N
MW248.15 g/mol
LogP3.07
Rot. Bonds1

About (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride

(3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (PubChem CID 159297144) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
PubChem CID159297144
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC Name(3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
SMILESCC[C@H]1OCc2cccc(Cl)c2[C@@H]1N.Cl
InChIInChI=1S/C11H14ClNO.ClH/c1-2-9-11(13)10-7(6-14-9)4-3-5-8(10)12;/h3-5,9,11H,2,6,13H2,1H3;1H/t9-,11-;/m1./s1
InChIKeyQAIMTHNKXZXYSB-FOKYBFFNSA-N
XLogP3.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-3-ethyl-5-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134223105
5-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3,6-dimethyl-3,4-dihydro-1H-isochromen-4-amine;3-ethyl-3,4-dihydro-1H-isochromen-4-amine;3-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 158863107
5-chloro-3,4-dihydro-1H-isochromen-4-amine
CID 57301129
(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 161082313
(3R,4S)-3-(fluoromethyl)-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 134205919
[(1S)-8-chloro-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 134208091
(7S,8R)-2-chloro-7-ethyl-8-methyl-7,8-dihydro-5H-pyrano[4,3-b]pyridine
CID 167261652
cis-(1R,2R)-2-(2,6-dichlorophenyl)cyclopropan-1-amine
CID 93299511
8-chloro-3-(diethylaminomethyl)-3,4-dihydro-2H-chromen-4-amine
CID 82188187
(3R)-3-ethyl-3,4-dihydro-1H-isochromene
CID 130319265
4-amino-5-chloro-3,4-dihydro-1H-naphthalen-2-one
CID 55263652
(3R)-3-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134221167

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The IUPAC name of (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride (CID 159297144) is (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride.
What is the SMILES notation for (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The canonical SMILES for (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is CC[C@H]1OCc2cccc(Cl)c2[C@@H]1N.Cl.
What is the InChIKey of (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
The InChIKey is QAIMTHNKXZXYSB-FOKYBFFNSA-N. The full InChI is InChI=1S/C11H14ClNO.ClH/c1-2-9-11(13)10-7(6-14-9)4-3-5-8(10)12;/h3-5,9,11H,2,6,13H2,1H3;1H/t9-,11-;/m1./s1.
What are the key properties of (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride?
(3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride has a molecular weight of 248.15 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-5-chloro-3-ethyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride is sourced from PubChem (CID 159297144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).