[3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine

C17H19ClN2 — CID 82583671

IUPAC[3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine
SMILESCN1CCc2c(cc(Cl)cc2-c2cccc(CN)c2)C1
InChIInChI=1S/C17H19ClN2/c1-20-6-5-16-14(11-20)8-15(18)9-17(16)13-4-2-3-12(7-13)10-19/h2-4,7-9H,5-6,10-11,19H2,1H3
InChIKeyYTHYDZDTZUCLBY-UHFFFAOYSA-N
MW286.81 g/mol
LogP3.45
Rot. Bonds2

About [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine

[3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine (PubChem CID 82583671) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine
PubChem CID82583671
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name[3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine
SMILESCN1CCc2c(cc(Cl)cc2-c2cccc(CN)c2)C1
InChIInChI=1S/C17H19ClN2/c1-20-6-5-16-14(11-20)8-15(18)9-17(16)13-4-2-3-12(7-13)10-19/h2-4,7-9H,5-6,10-11,19H2,1H3
InChIKeyYTHYDZDTZUCLBY-UHFFFAOYSA-N
XLogP3.45
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 ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine?
The IUPAC name of [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine (CID 82583671) is [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine.
What is the SMILES notation for [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine?
The canonical SMILES for [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine is CN1CCc2c(cc(Cl)cc2-c2cccc(CN)c2)C1.
What is the InChIKey of [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine?
The InChIKey is YTHYDZDTZUCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c1-20-6-5-16-14(11-20)8-15(18)9-17(16)13-4-2-3-12(7-13)10-19/h2-4,7-9H,5-6,10-11,19H2,1H3.
What are the key properties of [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine?
[3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine has a molecular weight of 286.81 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-chloro-2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)phenyl]methanamine is sourced from PubChem (CID 82583671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).