(3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine

C11H14ClNO — CID 134223097

IUPAC(3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
SMILESCc1ccc(Cl)c2c1[C@H](N)[C@@H](C)OC2
InChIInChI=1S/C11H14ClNO/c1-6-3-4-9(12)8-5-14-7(2)11(13)10(6)8/h3-4,7,11H,5,13H2,1-2H3/t7-,11-/m1/s1
InChIKeyOQFANAPLZUWESK-RDDDGLTNSA-N
MW211.69 g/mol
LogP2.57
Rot. Bonds

About (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine

(3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 134223097) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name(3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
PubChem CID134223097
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name(3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine
SMILESCc1ccc(Cl)c2c1[C@H](N)[C@@H](C)OC2
InChIInChI=1S/C11H14ClNO/c1-6-3-4-9(12)8-5-14-7(2)11(13)10(6)8/h3-4,7,11H,5,13H2,1-2H3/t7-,11-/m1/s1
InChIKeyOQFANAPLZUWESK-RDDDGLTNSA-N
XLogP2.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-8-chloro-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 161082313
(3R)-3-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134221167
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
2,4,7-trimethyl-2,3-dihydro-1H-inden-1-amine
CID 79729666
8-chloro-5-methyl-3,4-dihydro-2H-chromen-4-amine
CID 43173859
(3R,4S)-8-methoxy-3-methyl-3,4-dihydro-1H-isochromen-4-amine;hydrochloride
CID 160629931
(4S)-5-chloro-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 78961328
1-methoxy-4,7-dimethyl-1,3-dihydro-2-benzofuran
CID 59330258
(3S,4R)-6-fluoro-3-methyl-3,4-dihydro-1H-isochromen-4-amine
CID 134223128
6,9-dichloro-4-methyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888560
(1R)-1,5-dimethyl-1,3-dihydro-2-benzofuran-4-ol
CID 124706849
8-chloro-N,3,5-trimethyl-3,4-dihydro-2H-chromen-4-amine
CID 43537828

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine (CID 134223097) is (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine is Cc1ccc(Cl)c2c1[C@H](N)[C@@H](C)OC2.
What is the InChIKey of (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is OQFANAPLZUWESK-RDDDGLTNSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-6-3-4-9(12)8-5-14-7(2)11(13)10(6)8/h3-4,7,11H,5,13H2,1-2H3/t7-,11-/m1/s1.
What are the key properties of (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine?
(3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 211.69 g/mol, XLogP of 2.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-8-chloro-3,5-dimethyl-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 134223097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).