3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile

C16H17N3 — CID 54997126

IUPAC3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile
SMILESCc1cc(N(CCC#N)C2CC2)c2ccccc2n1
InChIInChI=1S/C16H17N3/c1-12-11-16(14-5-2-3-6-15(14)18-12)19(10-4-9-17)13-7-8-13/h2-3,5-6,11,13H,4,7-8,10H2,1H3
InChIKeyBEOUWSCPDGZGIP-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.43
Rot. Bonds4

About 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile

3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile (PubChem CID 54997126) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile.

Molecular Properties

Compound Name3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile
PubChem CID54997126
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile
SMILESCc1cc(N(CCC#N)C2CC2)c2ccccc2n1
InChIInChI=1S/C16H17N3/c1-12-11-16(14-5-2-3-6-15(14)18-12)19(10-4-9-17)13-7-8-13/h2-3,5-6,11,13H,4,7-8,10H2,1H3
InChIKeyBEOUWSCPDGZGIP-UHFFFAOYSA-N
XLogP3.43
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile?
The IUPAC name of 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile (CID 54997126) is 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile.
What is the SMILES notation for 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile?
The canonical SMILES for 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile is Cc1cc(N(CCC#N)C2CC2)c2ccccc2n1.
What is the InChIKey of 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile?
The InChIKey is BEOUWSCPDGZGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12-11-16(14-5-2-3-6-15(14)18-12)19(10-4-9-17)13-7-8-13/h2-3,5-6,11,13H,4,7-8,10H2,1H3.
What are the key properties of 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile?
3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile has a molecular weight of 251.33 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(2-methylquinolin-4-yl)amino]propanenitrile is sourced from PubChem (CID 54997126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).