1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol

C13H29NO2 — CID 170232304

IUPAC1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol
SMILESCCOCCC(O)NCCCCC(C)(C)C
InChIInChI=1S/C13H29NO2/c1-5-16-11-8-12(15)14-10-7-6-9-13(2,3)4/h12,14-15H,5-11H2,1-4H3
InChIKeyBGHWKDQPMCYLEW-UHFFFAOYSA-N
MW231.38 g/mol
LogP2.54
Rot. Bonds9

About 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol

1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol (PubChem CID 170232304) has the molecular formula C13H29NO2 and a molecular weight of 231.38 g/mol. Its IUPAC name is 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol.

Molecular Properties

Compound Name1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol
PubChem CID170232304
Molecular FormulaC13H29NO2
Molecular Weight231.38 g/mol
Exact Mass231.22
IUPAC Name1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol
SMILESCCOCCC(O)NCCCCC(C)(C)C
InChIInChI=1S/C13H29NO2/c1-5-16-11-8-12(15)14-10-7-6-9-13(2,3)4/h12,14-15H,5-11H2,1-4H3
InChIKeyBGHWKDQPMCYLEW-UHFFFAOYSA-N
XLogP2.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol?
The IUPAC name of 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol (CID 170232304) is 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol.
What is the SMILES notation for 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol?
The canonical SMILES for 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol is CCOCCC(O)NCCCCC(C)(C)C.
What is the InChIKey of 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol?
The InChIKey is BGHWKDQPMCYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO2/c1-5-16-11-8-12(15)14-10-7-6-9-13(2,3)4/h12,14-15H,5-11H2,1-4H3.
What are the key properties of 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol?
1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol has a molecular weight of 231.38 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexylamino)-3-ethoxypropan-1-ol is sourced from PubChem (CID 170232304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).