(4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline

C11H14ClN — CID 86325815

IUPAC(4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC[C@@H]1CNCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClN/c1-2-8-6-13-7-9-3-4-10(12)5-11(8)9/h3-5,8,13H,2,6-7H2,1H3/t8-/m1/s1
InChIKeyBGDCPGGTSUEROR-MRVPVSSYSA-N
MW195.69 g/mol
LogP2.94
Rot. Bonds1

About (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline

(4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline (PubChem CID 86325815) has the molecular formula C11H14ClN and a molecular weight of 195.69 g/mol. Its IUPAC name is (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name(4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline
PubChem CID86325815
Molecular FormulaC11H14ClN
Molecular Weight195.69 g/mol
Exact Mass195.08
IUPAC Name(4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline
SMILESCC[C@@H]1CNCc2ccc(Cl)cc21
InChIInChI=1S/C11H14ClN/c1-2-8-6-13-7-9-3-4-10(12)5-11(8)9/h3-5,8,13H,2,6-7H2,1H3/t8-/m1/s1
InChIKeyBGDCPGGTSUEROR-MRVPVSSYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-5-chloro-3-ethyl-2,3-dihydro-1H-indole
CID 95430825
6-chloro-1,2,3,4-tetrahydroisoquinolin-4-ol;hydrochloride
CID 146013175
7-chloro-2,3,4,5-tetrahydro-1H-2-benzazepin-5-ol
CID 83679545
7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 10465263
(5S)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 23652278
(1S)-5-chloro-1-ethyl-2,3-dihydro-1H-indene
CID 155718281
4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104290
6-chloro-2,3-dihydro-1H-isoindol-1-amine
CID 145207105
[(1S)-6-chloro-2,3-dihydro-1H-isoindol-1-yl]methanol
CID 130987856
(5R)-7-chloro-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine;ethane
CID 143007161
4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline
CID 115063778
4-ethyl-5,7-dimethyl-1,2,3,4-tetrahydroisoquinoline
CID 82125524

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline (CID 86325815) is (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline is CC[C@@H]1CNCc2ccc(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is BGDCPGGTSUEROR-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H14ClN/c1-2-8-6-13-7-9-3-4-10(12)5-11(8)9/h3-5,8,13H,2,6-7H2,1H3/t8-/m1/s1.
What are the key properties of (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline?
(4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 195.69 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-ethyl-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 86325815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).