2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline

C15H16ClN — CID 141386590

IUPAC2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESClc1ccc(N2CCC3CC=CC=C3C2)cc1
InChIInChI=1S/C15H16ClN/c16-14-5-7-15(8-6-14)17-10-9-12-3-1-2-4-13(12)11-17/h1-2,4-8,12H,3,9-11H2
InChIKeyNOJZAPPYYLAMOP-UHFFFAOYSA-N
MW245.75 g/mol
LogP4.05
Rot. Bonds1

About 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline

2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline (PubChem CID 141386590) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline
PubChem CID141386590
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC Name2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline
SMILESClc1ccc(N2CCC3CC=CC=C3C2)cc1
InChIInChI=1S/C15H16ClN/c16-14-5-7-15(8-6-14)17-10-9-12-3-1-2-4-13(12)11-17/h1-2,4-8,12H,3,9-11H2
InChIKeyNOJZAPPYYLAMOP-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3S)-1-(4-chlorophenyl)-3-fluoropyrrolidine
CID 166093392
1-(4-aminophenyl)piperidin-4-ol;1-(4-chlorophenyl)piperidin-4-ol
CID 159231607
(3S,4R)-1-(4-chlorophenyl)pyrrolidine-3,4-diol
CID 95562583
1-(4-chlorophenyl)pyrrolidine-3-carbonitrile
CID 67357061
4-[4-(4-chlorophenyl)piperazin-1-yl]cyclohexan-1-ol
CID 114762371
1-(4-chlorophenyl)-3-methylidenepiperazine
CID 143791533
2-[1-(4-chlorophenyl)pyrrolidin-3-yl]ethanol
CID 83981447
2-[1-(4-chlorophenyl)piperidin-4-yl]acetic acid
CID 82298626
1-(4-chlorophenyl)-3,4-diphenyl-2,5-dihydropyrrole
CID 11484354
(3R)-1-[1-(4-chlorophenyl)piperidin-4-yl]pyrrolidin-3-amine
CID 126445475
2-[4-(4-chlorophenyl)piperazin-1-yl]pyrimidine
CID 47439803
2-(4-chlorophenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939590

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline?
The IUPAC name of 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline (CID 141386590) is 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline?
The canonical SMILES for 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline is Clc1ccc(N2CCC3CC=CC=C3C2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline?
The InChIKey is NOJZAPPYYLAMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN/c16-14-5-7-15(8-6-14)17-10-9-12-3-1-2-4-13(12)11-17/h1-2,4-8,12H,3,9-11H2.
What are the key properties of 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline?
2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline has a molecular weight of 245.75 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3,4,4a,5-tetrahydro-1H-isoquinoline is sourced from PubChem (CID 141386590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).