4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C9H15N3O2 — CID 131104221

IUPAC4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c([C@H](N)CN)c1O
InChIInChI=1S/C9H15N3O2/c1-5-9(14)8(7(11)2-10)6(4-13)3-12-5/h3,7,13-14H,2,4,10-11H2,1H3/t7-/m1/s1
InChIKeyUIOOGDLNZWYSBI-SSDOTTSWSA-N
MW197.24 g/mol
LogP-0.45
Rot. Bonds3

About 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 131104221) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID131104221
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c([C@H](N)CN)c1O
InChIInChI=1S/C9H15N3O2/c1-5-9(14)8(7(11)2-10)6(4-13)3-12-5/h3,7,13-14H,2,4,10-11H2,1H3/t7-/m1/s1
InChIKeyUIOOGDLNZWYSBI-SSDOTTSWSA-N
XLogP-0.45
TPSA105.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 131104221) is 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c([C@H](N)CN)c1O.
What is the InChIKey of 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is UIOOGDLNZWYSBI-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-5-9(14)8(7(11)2-10)6(4-13)3-12-5/h3,7,13-14H,2,4,10-11H2,1H3/t7-/m1/s1.
What are the key properties of 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 197.24 g/mol, XLogP of -0.45, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 131104221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).