3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine

C15H13ClN2 — CID 10870078

IUPAC3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine
SMILESNC1=NC(c2cccc(Cl)c2)Cc2ccccc21
InChIInChI=1S/C15H13ClN2/c16-12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)15(17)18-14/h1-8,14H,9H2,(H2,17,18)
InChIKeySIMLDIDAIWXGPT-UHFFFAOYSA-N
MW256.74 g/mol
LogP3.34
Rot. Bonds1

About 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine

3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine (PubChem CID 10870078) has the molecular formula C15H13ClN2 and a molecular weight of 256.74 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine
PubChem CID10870078
Molecular FormulaC15H13ClN2
Molecular Weight256.74 g/mol
Exact Mass256.08
IUPAC Name3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine
SMILESNC1=NC(c2cccc(Cl)c2)Cc2ccccc21
InChIInChI=1S/C15H13ClN2/c16-12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)15(17)18-14/h1-8,14H,9H2,(H2,17,18)
InChIKeySIMLDIDAIWXGPT-UHFFFAOYSA-N
XLogP3.34
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine?
The IUPAC name of 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine (CID 10870078) is 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine?
The canonical SMILES for 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine is NC1=NC(c2cccc(Cl)c2)Cc2ccccc21.
What is the InChIKey of 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine?
The InChIKey is SIMLDIDAIWXGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2/c16-12-6-3-5-11(8-12)14-9-10-4-1-2-7-13(10)15(17)18-14/h1-8,14H,9H2,(H2,17,18).
What are the key properties of 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine?
3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine has a molecular weight of 256.74 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-3,4-dihydroisoquinolin-1-amine is sourced from PubChem (CID 10870078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).