2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C16H22ClN — CID 71110112

IUPAC2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1ccccc1CN1CCC2CCCCC2C1
InChIInChI=1S/C16H22ClN/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h3-4,7-8,13-14H,1-2,5-6,9-12H2
InChIKeyIJBNEIXZYPZXJQ-UHFFFAOYSA-N
MW263.81 g/mol
LogP4.35
Rot. Bonds2

About 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 71110112) has the molecular formula C16H22ClN and a molecular weight of 263.81 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID71110112
Molecular FormulaC16H22ClN
Molecular Weight263.81 g/mol
Exact Mass263.14
IUPAC Name2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1ccccc1CN1CCC2CCCCC2C1
InChIInChI=1S/C16H22ClN/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h3-4,7-8,13-14H,1-2,5-6,9-12H2
InChIKeyIJBNEIXZYPZXJQ-UHFFFAOYSA-N
XLogP4.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.81
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 71110112) is 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Clc1ccccc1CN1CCC2CCCCC2C1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is IJBNEIXZYPZXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h3-4,7-8,13-14H,1-2,5-6,9-12H2.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 263.81 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 71110112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).