2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile

C18H15N3 — CID 104504207

IUPAC2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile
SMILESCc1ccccc1NC(C#N)c1cncc2ccccc12
InChIInChI=1S/C18H15N3/c1-13-6-2-5-9-17(13)21-18(10-19)16-12-20-11-14-7-3-4-8-15(14)16/h2-9,11-12,18,21H,1H3
InChIKeyBXQLZTRDJWCPJS-UHFFFAOYSA-N
MW273.34 g/mol
LogP4.22
Rot. Bonds3

About 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile

2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile (PubChem CID 104504207) has the molecular formula C18H15N3 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile.

Molecular Properties

Compound Name2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile
PubChem CID104504207
Molecular FormulaC18H15N3
Molecular Weight273.34 g/mol
Exact Mass273.13
IUPAC Name2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile
SMILESCc1ccccc1NC(C#N)c1cncc2ccccc12
InChIInChI=1S/C18H15N3/c1-13-6-2-5-9-17(13)21-18(10-19)16-12-20-11-14-7-3-4-8-15(14)16/h2-9,11-12,18,21H,1H3
InChIKeyBXQLZTRDJWCPJS-UHFFFAOYSA-N
XLogP4.22
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 ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 54886939
2-(cyclopropylmethylamino)-2-isoquinolin-4-ylacetonitrile
CID 104504229
2-(5-chloro-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 114843485
(2R)-2-(2-hydroxyanilino)-2-(2-methylphenyl)acetonitrile
CID 100954414
2-(3-ethyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
CID 112669631
2-(3-tert-butyl-1-methylpyrazol-4-yl)-2-(2-methylanilino)acetonitrile
CID 83091019
2-(3,4-dichlorophenyl)-2-(2-methylanilino)acetonitrile
CID 54887307
2-(4-bromo-2-fluorophenyl)-2-(2-methylanilino)acetonitrile
CID 54887028
2-methyl-N-(1-naphthalen-1-ylethyl)aniline
CID 43103327
N-[isoquinolin-4-yl-(2-methylphenyl)methyl]ethanamine
CID 63939788
(1R)-1-isoquinolin-4-ylethanol
CID 102064621
(1R,2S,5S)-2-[[cyano(isoquinolin-4-yl)methyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170167512

Frequently Asked Questions

What is the IUPAC name of 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile?
The IUPAC name of 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile (CID 104504207) is 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile.
What is the SMILES notation for 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile?
The canonical SMILES for 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile is Cc1ccccc1NC(C#N)c1cncc2ccccc12.
What is the InChIKey of 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile?
The InChIKey is BXQLZTRDJWCPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3/c1-13-6-2-5-9-17(13)21-18(10-19)16-12-20-11-14-7-3-4-8-15(14)16/h2-9,11-12,18,21H,1H3.
What are the key properties of 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile?
2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile has a molecular weight of 273.34 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isoquinolin-4-yl-2-(2-methylanilino)acetonitrile is sourced from PubChem (CID 104504207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).