3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile

C13H18N4O — CID 80509988

IUPAC3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCC1CCCCC1CO
InChIInChI=1S/C13H18N4O/c14-7-10-5-6-16-17-13(10)15-8-11-3-1-2-4-12(11)9-18/h5-6,11-12,18H,1-4,8-9H2,(H,15,17)
InChIKeyIOOIXBUTSOMKGP-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.56
Rot. Bonds4

About 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile

3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile (PubChem CID 80509988) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile
PubChem CID80509988
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC Name3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1NCC1CCCCC1CO
InChIInChI=1S/C13H18N4O/c14-7-10-5-6-16-17-13(10)15-8-11-3-1-2-4-12(11)9-18/h5-6,11-12,18H,1-4,8-9H2,(H,15,17)
InChIKeyIOOIXBUTSOMKGP-UHFFFAOYSA-N
XLogP1.56
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(oxan-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80510609
3-(piperidin-2-ylmethylamino)pyridazine-4-carbonitrile
CID 80515109
3-[(3-methylcyclohexyl)methylamino]pyridazine-4-carbonitrile
CID 114130548
2-bromo-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 107276475
3-amino-2-[(2-hydroxycyclopentyl)methylamino]pyridine-4-carbonitrile
CID 82813785
3-[[(1R,2R)-2-aminocyclohexyl]amino]pyridazine-4-carbonitrile
CID 102738669
3-[3-(hydroxymethyl)pentan-3-ylamino]pyridazine-4-carbonitrile
CID 80514362
2,3-difluoro-4-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107933931
2-[[2-(hydroxymethyl)cyclopentyl]amino]pyridine-3-carbonitrile
CID 103703733
3-[(1-cyclopropylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80515476
3-(prop-2-ynylamino)pyridazine-4-carbonitrile
CID 80509420
3-[(1-ethylpyrrolidin-3-yl)methylamino]pyridazine-4-carbonitrile
CID 80510426

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile (CID 80509988) is 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile is N#Cc1ccnnc1NCC1CCCCC1CO.
What is the InChIKey of 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile?
The InChIKey is IOOIXBUTSOMKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c14-7-10-5-6-16-17-13(10)15-8-11-3-1-2-4-12(11)9-18/h5-6,11-12,18H,1-4,8-9H2,(H,15,17).
What are the key properties of 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile?
3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile has a molecular weight of 246.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(hydroxymethyl)cyclohexyl]methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 80509988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).