3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol

C12H27NO3 — CID 143476144

IUPAC3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol
SMILESCCCCN(CC)C(CC(C)OO)C(C)O
InChIInChI=1S/C12H27NO3/c1-5-7-8-13(6-2)12(11(4)14)9-10(3)16-15/h10-12,14-15H,5-9H2,1-4H3
InChIKeyPLPKZDONSRVDHY-UHFFFAOYSA-N
MW233.35 g/mol
LogP2.13
Rot. Bonds9

About 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol

3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol (PubChem CID 143476144) has the molecular formula C12H27NO3 and a molecular weight of 233.35 g/mol. Its IUPAC name is 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol.

Molecular Properties

Compound Name3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol
PubChem CID143476144
Molecular FormulaC12H27NO3
Molecular Weight233.35 g/mol
Exact Mass233.20
IUPAC Name3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol
SMILESCCCCN(CC)C(CC(C)OO)C(C)O
InChIInChI=1S/C12H27NO3/c1-5-7-8-13(6-2)12(11(4)14)9-10(3)16-15/h10-12,14-15H,5-9H2,1-4H3
InChIKeyPLPKZDONSRVDHY-UHFFFAOYSA-N
XLogP2.13
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol 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

(3S)-2-[butyl(2,2-dihydroxyethyl)amino]butane-1,3-diol
CID 130199633
[butyl(ethyl)amino]-(2-methylbutan-2-yloxy)methanol
CID 144560353
N-butyl-N-propan-2-ylbutan-1-amine;hydrochloride
CID 173040344
N-butyl-N-propan-2-ylbutan-1-amine;ethane
CID 143004745
1-(dibutylamino)butan-1-ol
CID 19802147
5-(dibutylamino)octan-3-ol;hydrate
CID 175204296
2-hydroperoxy-4-methylhexane
CID 174465795
(2S)-N,N-dibutylhexan-2-amine
CID 124633708
1-N',1-N'-dibutylethane-1,1-diamine
CID 22600656
N-ethyl-N-(1-propan-2-ylsilylpropyl)butan-1-amine
CID 173065081
3-amino-2-[butyl(ethyl)amino]propan-1-ol
CID 104710797
4-N,4-N-dibutylpentane-2,4-diamine
CID 64708414

Frequently Asked Questions

What is the IUPAC name of 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol?
The IUPAC name of 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol (CID 143476144) is 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol.
What is the SMILES notation for 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol?
The canonical SMILES for 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol is CCCCN(CC)C(CC(C)OO)C(C)O.
What is the InChIKey of 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol?
The InChIKey is PLPKZDONSRVDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO3/c1-5-7-8-13(6-2)12(11(4)14)9-10(3)16-15/h10-12,14-15H,5-9H2,1-4H3.
What are the key properties of 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol?
3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol has a molecular weight of 233.35 g/mol, XLogP of 2.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(ethyl)amino]-5-hydroperoxyhexan-2-ol is sourced from PubChem (CID 143476144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).