2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

C17H19ClN2 — CID 106817889

IUPAC2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1ccc(CN2CCc3cccc(N)c3C2)cc1Cl
InChIInChI=1S/C17H19ClN2/c1-12-5-6-13(9-16(12)18)10-20-8-7-14-3-2-4-17(19)15(14)11-20/h2-6,9H,7-8,10-11,19H2,1H3
InChIKeyHIVADZCXIRGEEE-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.79
Rot. Bonds2

About 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine

2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 106817889) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID106817889
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine
SMILESCc1ccc(CN2CCc3cccc(N)c3C2)cc1Cl
InChIInChI=1S/C17H19ClN2/c1-12-5-6-13(9-16(12)18)10-20-8-7-14-3-2-4-17(19)15(14)11-20/h2-6,9H,7-8,10-11,19H2,1H3
InChIKeyHIVADZCXIRGEEE-UHFFFAOYSA-N
XLogP3.79
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine (CID 106817889) is 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is Cc1ccc(CN2CCc3cccc(N)c3C2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is HIVADZCXIRGEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c1-12-5-6-13(9-16(12)18)10-20-8-7-14-3-2-4-17(19)15(14)11-20/h2-6,9H,7-8,10-11,19H2,1H3.
What are the key properties of 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine?
2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 286.81 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 106817889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).