3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol

C13H29NO3 — CID 83176581

IUPAC3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol
SMILESCCCCCCOCC(O)CNC(C)CCO
InChIInChI=1S/C13H29NO3/c1-3-4-5-6-9-17-11-13(16)10-14-12(2)7-8-15/h12-16H,3-11H2,1-2H3
InChIKeyDKPRJOSFTIEOGO-UHFFFAOYSA-N
MW247.38 g/mol
LogP1.30
Rot. Bonds12

About 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol

3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol (PubChem CID 83176581) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol.

Molecular Properties

Compound Name3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol
PubChem CID83176581
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Name3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol
SMILESCCCCCCOCC(O)CNC(C)CCO
InChIInChI=1S/C13H29NO3/c1-3-4-5-6-9-17-11-13(16)10-14-12(2)7-8-15/h12-16H,3-11H2,1-2H3
InChIKeyDKPRJOSFTIEOGO-UHFFFAOYSA-N
XLogP1.30
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-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

1-(4-methoxybutan-2-ylamino)-3-octoxypropan-2-ol
CID 64603424
1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol
CID 60899891
1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
CID 137434475
2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
CID 65314677
(2R)-2-[(2-hydroxy-3-tetradecoxypropyl)amino]propanoic acid
CID 101333987
1-(2-ethoxyethoxy)-3-(hexan-2-ylamino)propan-2-ol
CID 62199472
1-(2-hydroxyethylamino)-3-(8-methylheptadecoxy)propan-2-ol
CID 101143561
1-(heptan-2-ylamino)-3-methoxypropan-2-ol
CID 63930489
1-(3-hydroxypropylamino)-3-octoxypropan-2-ol
CID 60634002
1-hexadecoxy-3-(2-hydroxyethoxy)propan-2-ol
CID 165348602
2-[(2-hydroxy-3-octoxypropyl)amino]propanamide
CID 54938860
1-(hexan-2-ylamino)-3-methoxypropan-2-ol
CID 63929255

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol?
The IUPAC name of 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol (CID 83176581) is 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol.
What is the SMILES notation for 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol?
The canonical SMILES for 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol is CCCCCCOCC(O)CNC(C)CCO.
What is the InChIKey of 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol?
The InChIKey is DKPRJOSFTIEOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3/c1-3-4-5-6-9-17-11-13(16)10-14-12(2)7-8-15/h12-16H,3-11H2,1-2H3.
What are the key properties of 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol?
3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol has a molecular weight of 247.38 g/mol, XLogP of 1.30, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol is sourced from PubChem (CID 83176581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).