3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine

C13H13ClN2 — CID 177117108

IUPAC3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine
SMILESC=Cc1ccc(N(C)C)c2cnc(Cl)cc12
InChIInChI=1S/C13H13ClN2/c1-4-9-5-6-12(16(2)3)11-8-15-13(14)7-10(9)11/h4-8H,1H2,2-3H3
InChIKeyCGCNOVHKPASVOE-UHFFFAOYSA-N
MW232.71 g/mol
LogP3.60
Rot. Bonds2

About 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine

3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine (PubChem CID 177117108) has the molecular formula C13H13ClN2 and a molecular weight of 232.71 g/mol. Its IUPAC name is 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine.

Molecular Properties

Compound Name3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine
PubChem CID177117108
Molecular FormulaC13H13ClN2
Molecular Weight232.71 g/mol
Exact Mass232.08
IUPAC Name3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine
SMILESC=Cc1ccc(N(C)C)c2cnc(Cl)cc12
InChIInChI=1S/C13H13ClN2/c1-4-9-5-6-12(16(2)3)11-8-15-13(14)7-10(9)11/h4-8H,1H2,2-3H3
InChIKeyCGCNOVHKPASVOE-UHFFFAOYSA-N
XLogP3.60
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-ethenyl-N,N-dimethylaniline
CID 143235220
2-chloro-5-ethenyl-N-methylpyridin-4-amine
CID 144806853
6-chloro-4-ethenylpyridin-3-ol
CID 74892695
CID 170763162
CID 170763162
4-(dimethylamino)-3-ethenylbenzenethiol;ethane
CID 145478997
2-ethenyl-N,N-dimethyl-5-pyridin-4-ylaniline
CID 145142376
2-ethenyl-5-methoxy-N,N-dimethylaniline
CID 170076614
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
CID 166549928
2-ethenyl-N,N-dimethyl-4-(2,3,3-trimethylbutan-2-yl)aniline
CID 145244021
5-(4-chloro-7-ethenylquinolin-2-yl)-3-ethenyl-N,N-dimethylpyridin-2-amine
CID 129029246
6-chloro-N,N-dimethylpyridin-3-amine
CID 14116703
2-chloro-5-ethenylpyridine;ethane
CID 143380125

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine?
The IUPAC name of 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine (CID 177117108) is 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine.
What is the SMILES notation for 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine?
The canonical SMILES for 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine is C=Cc1ccc(N(C)C)c2cnc(Cl)cc12.
What is the InChIKey of 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine?
The InChIKey is CGCNOVHKPASVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2/c1-4-9-5-6-12(16(2)3)11-8-15-13(14)7-10(9)11/h4-8H,1H2,2-3H3.
What are the key properties of 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine?
3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine has a molecular weight of 232.71 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethenyl-N,N-dimethylisoquinolin-8-amine is sourced from PubChem (CID 177117108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).