3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline

C16H16ClN — CID 62721512

IUPAC3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1ccc2c(c1)CNC(Cc1ccccc1)C2
InChIInChI=1S/C16H16ClN/c17-15-7-6-13-10-16(18-11-14(13)9-15)8-12-4-2-1-3-5-12/h1-7,9,16,18H,8,10-11H2
InChIKeyPNSMUAUHJTZQLY-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.60
Rot. Bonds2

About 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline

3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 62721512) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline
PubChem CID62721512
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC Name3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1ccc2c(c1)CNC(Cc1ccccc1)C2
InChIInChI=1S/C16H16ClN/c17-15-7-6-13-10-16(18-11-14(13)9-15)8-12-4-2-1-3-5-12/h1-7,9,16,18H,8,10-11H2
InChIKeyPNSMUAUHJTZQLY-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline (CID 62721512) is 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline is Clc1ccc2c(c1)CNC(Cc1ccccc1)C2.
What is the InChIKey of 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is PNSMUAUHJTZQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c17-15-7-6-13-10-16(18-11-14(13)9-15)8-12-4-2-1-3-5-12/h1-7,9,16,18H,8,10-11H2.
What are the key properties of 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline?
3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 257.76 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-chloro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 62721512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).