2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile

C15H15N3O — CID 79479205

IUPAC2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NCC2(CO)CC2)nc2ccccc12
InChIInChI=1S/C15H15N3O/c16-8-11-7-14(17-9-15(10-19)5-6-15)18-13-4-2-1-3-12(11)13/h1-4,7,19H,5-6,9-10H2,(H,17,18)
InChIKeyPGXGEHVXNJUMKS-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.29
Rot. Bonds4

About 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile

2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile (PubChem CID 79479205) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile
PubChem CID79479205
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NCC2(CO)CC2)nc2ccccc12
InChIInChI=1S/C15H15N3O/c16-8-11-7-14(17-9-15(10-19)5-6-15)18-13-4-2-1-3-12(11)13/h1-4,7,19H,5-6,9-10H2,(H,17,18)
InChIKeyPGXGEHVXNJUMKS-UHFFFAOYSA-N
XLogP2.29
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile (CID 79479205) is 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile is N#Cc1cc(NCC2(CO)CC2)nc2ccccc12.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile?
The InChIKey is PGXGEHVXNJUMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c16-8-11-7-14(17-9-15(10-19)5-6-15)18-13-4-2-1-3-12(11)13/h1-4,7,19H,5-6,9-10H2,(H,17,18).
What are the key properties of 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile?
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile has a molecular weight of 253.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinoline-4-carbonitrile is sourced from PubChem (CID 79479205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).