4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde

C13H18N2O3 — CID 153331915

IUPAC4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde
SMILESO=Cc1cc(C2CC2)c(CNC(CO)CO)cn1
InChIInChI=1S/C13H18N2O3/c16-6-11-3-13(9-1-2-9)10(4-14-11)5-15-12(7-17)8-18/h3-4,6,9,12,15,17-18H,1-2,5,7-8H2
InChIKeyFJJNTAAVHRNOTH-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.21
Rot. Bonds7

About 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde

4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde (PubChem CID 153331915) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde.

Molecular Properties

Compound Name4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde
PubChem CID153331915
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde
SMILESO=Cc1cc(C2CC2)c(CNC(CO)CO)cn1
InChIInChI=1S/C13H18N2O3/c16-6-11-3-13(9-1-2-9)10(4-14-11)5-15-12(7-17)8-18/h3-4,6,9,12,15,17-18H,1-2,5,7-8H2
InChIKeyFJJNTAAVHRNOTH-UHFFFAOYSA-N
XLogP0.21
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde?
The IUPAC name of 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde (CID 153331915) is 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde.
What is the SMILES notation for 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde?
The canonical SMILES for 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde is O=Cc1cc(C2CC2)c(CNC(CO)CO)cn1.
What is the InChIKey of 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde?
The InChIKey is FJJNTAAVHRNOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-6-11-3-13(9-1-2-9)10(4-14-11)5-15-12(7-17)8-18/h3-4,6,9,12,15,17-18H,1-2,5,7-8H2.
What are the key properties of 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde?
4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde has a molecular weight of 250.30 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[(1,3-dihydroxypropan-2-ylamino)methyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 153331915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).