1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol

C13H19NO3 — CID 10879149

IUPAC1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol
SMILESC=CCC(O)C(O)CN(O)Cc1ccccc1
InChIInChI=1S/C13H19NO3/c1-2-6-12(15)13(16)10-14(17)9-11-7-4-3-5-8-11/h2-5,7-8,12-13,15-17H,1,6,9-10H2
InChIKeySAELWRQPTLVSQA-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.18
Rot. Bonds7

About 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol

1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol (PubChem CID 10879149) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol.

Molecular Properties

Compound Name1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol
PubChem CID10879149
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol
SMILESC=CCC(O)C(O)CN(O)Cc1ccccc1
InChIInChI=1S/C13H19NO3/c1-2-6-12(15)13(16)10-14(17)9-11-7-4-3-5-8-11/h2-5,7-8,12-13,15-17H,1,6,9-10H2
InChIKeySAELWRQPTLVSQA-UHFFFAOYSA-N
XLogP1.18
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol with MolForge

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

Launch Full Analysis

Related Compounds

2,2'-((Phenylmethyl)imino)bisethanol
CID 7553
1-Benzylpiperidin-3-ol
CID 85773
1-Benzylpiperidin-4-ol
CID 78461
(R)-(+)-1-Benzyl-3-pyrrolidinol
CID 643472
(3S,4S)-(+)-1-Benzyl-3,4-pyrrolidindiol
CID 2734057
(3R,4R)-(-)-1-Benzyl-3,4-pyrrolidindiol
CID 7021491
N-benzyl-3-pyrrolidinol
CID 69889
rac-(3R,4S)-1-benzylpyrrolidine-3,4-diol
CID 536645
(R)-(-)-1-Benzyl-3-hydroxypiperidine
CID 693761
(S)-(-)-1-Benzyl-3-pyrrolidinol
CID 2733875
(3R,4R)-1-Benzyl-4-hydroxy-3-pyrrolidinemethanol
CID 11579361
1-[Benzyl(2-hydroxyethyl)amino]-3-[(2-ethylhexyl)oxy]propan-2-ol
CID 70331967

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol?
The IUPAC name of 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol (CID 10879149) is 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol.
What is the SMILES notation for 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol?
The canonical SMILES for 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol is C=CCC(O)C(O)CN(O)Cc1ccccc1.
What is the InChIKey of 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol?
The InChIKey is SAELWRQPTLVSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-6-12(15)13(16)10-14(17)9-11-7-4-3-5-8-11/h2-5,7-8,12-13,15-17H,1,6,9-10H2.
What are the key properties of 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol?
1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol has a molecular weight of 237.30 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(hydroxy)amino]hex-5-ene-2,3-diol is sourced from PubChem (CID 10879149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).