3-(1-methylisoquinolin-5-yl)aniline

C16H14N2 — CID 143050225

IUPAC3-(1-methylisoquinolin-5-yl)aniline
SMILESCc1nccc2c(-c3cccc(N)c3)cccc12
InChIInChI=1S/C16H14N2/c1-11-14-6-3-7-15(16(14)8-9-18-11)12-4-2-5-13(17)10-12/h2-10H,17H2,1H3
InChIKeyDEHHNPAKWRCFSV-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.79
Rot. Bonds1

About 3-(1-methylisoquinolin-5-yl)aniline

3-(1-methylisoquinolin-5-yl)aniline (PubChem CID 143050225) has the molecular formula C16H14N2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-(1-methylisoquinolin-5-yl)aniline.

Molecular Properties

Compound Name3-(1-methylisoquinolin-5-yl)aniline
PubChem CID143050225
Molecular FormulaC16H14N2
Molecular Weight234.30 g/mol
Exact Mass234.12
IUPAC Name3-(1-methylisoquinolin-5-yl)aniline
SMILESCc1nccc2c(-c3cccc(N)c3)cccc12
InChIInChI=1S/C16H14N2/c1-11-14-6-3-7-15(16(14)8-9-18-11)12-4-2-5-13(17)10-12/h2-10H,17H2,1H3
InChIKeyDEHHNPAKWRCFSV-UHFFFAOYSA-N
XLogP3.79
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
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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Related Compounds

3-[2-[2-(3-aminophenyl)phenyl]phenyl]aniline
CID 18003218
3-[2-(2-methylphenyl)phenyl]aniline
CID 174293524
3-[2-(2-phenylphenyl)phenyl]aniline
CID 172502206
3-(4-naphthalen-1-ylphenyl)aniline
CID 154675291
3-[4-(4-methylphenyl)pyrimidin-2-yl]aniline
CID 116898999
3-(2-chlorophenyl)aniline;ethane
CID 142211425
3-(2,3,4,5-tetramethylphenyl)aniline
CID 175481041
3-isoquinolin-4-ylaniline
CID 22724137
3-(4-methyl-1,3-thiazol-5-yl)aniline
CID 165438455
3-(3-aminophenyl)aniline;sulfane
CID 175159845
4-(3-methylphenyl)quinoline
CID 146587179
3-(2-methylsulfanylphenyl)aniline
CID 68788837

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylisoquinolin-5-yl)aniline?
The IUPAC name of 3-(1-methylisoquinolin-5-yl)aniline (CID 143050225) is 3-(1-methylisoquinolin-5-yl)aniline.
What is the SMILES notation for 3-(1-methylisoquinolin-5-yl)aniline?
The canonical SMILES for 3-(1-methylisoquinolin-5-yl)aniline is Cc1nccc2c(-c3cccc(N)c3)cccc12.
What is the InChIKey of 3-(1-methylisoquinolin-5-yl)aniline?
The InChIKey is DEHHNPAKWRCFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2/c1-11-14-6-3-7-15(16(14)8-9-18-11)12-4-2-5-13(17)10-12/h2-10H,17H2,1H3.
What are the key properties of 3-(1-methylisoquinolin-5-yl)aniline?
3-(1-methylisoquinolin-5-yl)aniline has a molecular weight of 234.30 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylisoquinolin-5-yl)aniline is sourced from PubChem (CID 143050225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).