2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline

C16H16ClN — CID 22200136

IUPAC2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESClc1cccc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C16H16ClN/c17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h1-7,10H,8-9,11-12H2
InChIKeyBAHWOFKBPSUJRL-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.90
Rot. Bonds2

About 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline

2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 22200136) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
PubChem CID22200136
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
SMILESClc1cccc(CN2CCc3ccccc3C2)c1
InChIInChI=1S/C16H16ClN/c17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h1-7,10H,8-9,11-12H2
InChIKeyBAHWOFKBPSUJRL-UHFFFAOYSA-N
XLogP3.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline (CID 22200136) is 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline is Clc1cccc(CN2CCc3ccccc3C2)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is BAHWOFKBPSUJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c17-16-7-3-4-13(10-16)11-18-9-8-14-5-1-2-6-15(14)12-18/h1-7,10H,8-9,11-12H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline?
2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 257.76 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 22200136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).