(3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol

C8H17NO2 — CID 174032612

IUPAC(3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol
SMILES[H]/N=C/C(C)[C@H](CCO)[C@H](C)O
InChIInChI=1S/C8H17NO2/c1-6(5-9)8(3-4-10)7(2)11/h5-11H,3-4H2,1-2H3/b9-5+/t6?,7-,8-/m0/s1
InChIKeyGHTCBNPAUWMXTM-SQHCKXLJSA-N
MW159.23 g/mol
LogP0.65
Rot. Bonds5

About (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol

(3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol (PubChem CID 174032612) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol.

Molecular Properties

Compound Name(3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol
PubChem CID174032612
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name(3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol
SMILES[H]/N=C/C(C)[C@H](CCO)[C@H](C)O
InChIInChI=1S/C8H17NO2/c1-6(5-9)8(3-4-10)7(2)11/h5-11H,3-4H2,1-2H3/b9-5+/t6?,7-,8-/m0/s1
InChIKeyGHTCBNPAUWMXTM-SQHCKXLJSA-N
XLogP0.65
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol?
The IUPAC name of (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol (CID 174032612) is (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol.
What is the SMILES notation for (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol?
The canonical SMILES for (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol is [H]/N=C/C(C)[C@H](CCO)[C@H](C)O.
What is the InChIKey of (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol?
The InChIKey is GHTCBNPAUWMXTM-SQHCKXLJSA-N. The full InChI is InChI=1S/C8H17NO2/c1-6(5-9)8(3-4-10)7(2)11/h5-11H,3-4H2,1-2H3/b9-5+/t6?,7-,8-/m0/s1.
What are the key properties of (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol?
(3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol has a molecular weight of 159.23 g/mol, XLogP of 0.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-(1-iminopropan-2-yl)pentane-1,4-diol is sourced from PubChem (CID 174032612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).