2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile

C18H15N3 — CID 20533955

IUPAC2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile
SMILESCNc1ccc(-c2nccc3c(CC#N)cccc23)cc1
InChIInChI=1S/C18H15N3/c1-20-15-7-5-14(6-8-15)18-17-4-2-3-13(9-11-19)16(17)10-12-21-18/h2-8,10,12,20H,9H2,1H3
InChIKeyGILZHYCXFMYEPG-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.01
Rot. Bonds3

About 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile

2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile (PubChem CID 20533955) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile
PubChem CID20533955
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile
SMILESCNc1ccc(-c2nccc3c(CC#N)cccc23)cc1
InChIInChI=1S/C18H15N3/c1-20-15-7-5-14(6-8-15)18-17-4-2-3-13(9-11-19)16(17)10-12-21-18/h2-8,10,12,20H,9H2,1H3
InChIKeyGILZHYCXFMYEPG-UHFFFAOYSA-N
XLogP4.01
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Methylquinoline
CID 7059
Ellipticine
CID 3213
Benzo(F)Quinoline
CID 6796
3-Methylisoquinoline
CID 14306
6-Isopropylquinoline
CID 67285
Ellipticine hydrochloride
CID 169532
4-(4-Dimethylaminostyryl)quinoline
CID 668053
Phenanthridine
CID 9189
Benzo(h)quinoline
CID 9191
6-(sec-Butyl)quinoline
CID 103401
5-Amino-6-methylquinoline
CID 3022182
3-Phenylisoquinoline
CID 609614

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile?
The IUPAC name of 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile (CID 20533955) is 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile.
What is the SMILES notation for 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile?
The canonical SMILES for 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile is CNc1ccc(-c2nccc3c(CC#N)cccc23)cc1.
What is the InChIKey of 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile?
The InChIKey is GILZHYCXFMYEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3/c1-20-15-7-5-14(6-8-15)18-17-4-2-3-13(9-11-19)16(17)10-12-21-18/h2-8,10,12,20H,9H2,1H3.
What are the key properties of 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile?
2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile has a molecular weight of 273.34 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(methylamino)phenyl]isoquinolin-5-yl]acetonitrile is sourced from PubChem (CID 20533955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).