3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one

C12H18N2O3 — CID 46231737

IUPAC3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one
SMILESO=C(CCN(CCO)CCO)c1ccncc1
InChIInChI=1S/C12H18N2O3/c15-9-7-14(8-10-16)6-3-12(17)11-1-4-13-5-2-11/h1-2,4-5,15-16H,3,6-10H2
InChIKeyFQVASFUIUJNSIP-UHFFFAOYSA-N
MW238.29 g/mol
LogP-0.06
Rot. Bonds8

About 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one

3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one (PubChem CID 46231737) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one
PubChem CID46231737
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one
SMILESO=C(CCN(CCO)CCO)c1ccncc1
InChIInChI=1S/C12H18N2O3/c15-9-7-14(8-10-16)6-3-12(17)11-1-4-13-5-2-11/h1-2,4-5,15-16H,3,6-10H2
InChIKeyFQVASFUIUJNSIP-UHFFFAOYSA-N
XLogP-0.06
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one?
The IUPAC name of 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one (CID 46231737) is 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one?
The canonical SMILES for 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one is O=C(CCN(CCO)CCO)c1ccncc1.
What is the InChIKey of 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one?
The InChIKey is FQVASFUIUJNSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c15-9-7-14(8-10-16)6-3-12(17)11-1-4-13-5-2-11/h1-2,4-5,15-16H,3,6-10H2.
What are the key properties of 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one?
3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one has a molecular weight of 238.29 g/mol, XLogP of -0.06, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)amino]-1-pyridin-4-ylpropan-1-one is sourced from PubChem (CID 46231737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).