1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol

C17H37NO2 — CID 60899891

IUPAC1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)CNC(C)CC(C)C
InChIInChI=1S/C17H37NO2/c1-5-6-7-8-9-10-11-20-14-17(19)13-18-16(4)12-15(2)3/h15-19H,5-14H2,1-4H3
InChIKeyLIAKICXBBZWSMS-UHFFFAOYSA-N
MW287.49 g/mol
LogP3.75
Rot. Bonds14

About 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol

1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol (PubChem CID 60899891) has the molecular formula C17H37NO2 and a molecular weight of 287.49 g/mol. Its IUPAC name is 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol.

Molecular Properties

Compound Name1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol
PubChem CID60899891
Molecular FormulaC17H37NO2
Molecular Weight287.49 g/mol
Exact Mass287.28
IUPAC Name1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)CNC(C)CC(C)C
InChIInChI=1S/C17H37NO2/c1-5-6-7-8-9-10-11-20-14-17(19)13-18-16(4)12-15(2)3/h15-19H,5-14H2,1-4H3
InChIKeyLIAKICXBBZWSMS-UHFFFAOYSA-N
XLogP3.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-hydroxyethylamino)-3-octadecoxypropan-2-ol
CID 137434475
3-[(3-hexoxy-2-hydroxypropyl)amino]butan-1-ol
CID 83176581
1-(4-methoxybutan-2-ylamino)-3-octoxypropan-2-ol
CID 64603424
2-[(2-hydroxy-3-octoxypropyl)amino]propane-1,3-diol
CID 65314677
(2R)-2-[(2-hydroxy-3-tetradecoxypropyl)amino]propanoic acid
CID 101333987
2-[(2-hydroxy-3-octoxypropyl)amino]propanamide
CID 54938860
1-hexoxy-3-(1-thiophen-3-ylpropan-2-ylamino)propan-2-ol
CID 61222794
1-[[(1R)-1-cyclopentylethyl]amino]-3-hexoxypropan-2-ol
CID 81395639
1-(2,3-dihexadecoxypropoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 23466152
1-hexoxy-3-(1-pyrazol-1-ylpropan-2-ylamino)propan-2-ol
CID 61459658
5-[(2-hydroxy-3-octoxypropyl)amino]pentan-2-ol
CID 106130441
1-fluoro-3-nonoxypropan-2-ol
CID 139708466

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol?
The IUPAC name of 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol (CID 60899891) is 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol.
What is the SMILES notation for 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol?
The canonical SMILES for 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol is CCCCCCCCOCC(O)CNC(C)CC(C)C.
What is the InChIKey of 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol?
The InChIKey is LIAKICXBBZWSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37NO2/c1-5-6-7-8-9-10-11-20-14-17(19)13-18-16(4)12-15(2)3/h15-19H,5-14H2,1-4H3.
What are the key properties of 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol?
1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol has a molecular weight of 287.49 g/mol, XLogP of 3.75, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpentan-2-ylamino)-3-octoxypropan-2-ol is sourced from PubChem (CID 60899891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).