1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol

C15H33NO2 — CID 115581046

IUPAC1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCC(C)CC(C)OCC(O)CNCCC(C)(C)C
InChIInChI=1S/C15H33NO2/c1-12(2)9-13(3)18-11-14(17)10-16-8-7-15(4,5)6/h12-14,16-17H,7-11H2,1-6H3
InChIKeyLGFKKTWTOXIZJL-UHFFFAOYSA-N
MW259.43 g/mol
LogP2.82
Rot. Bonds9

About 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol

1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol (PubChem CID 115581046) has the molecular formula C15H33NO2 and a molecular weight of 259.43 g/mol. Its IUPAC name is 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol
PubChem CID115581046
Molecular FormulaC15H33NO2
Molecular Weight259.43 g/mol
Exact Mass259.25
IUPAC Name1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol
SMILESCC(C)CC(C)OCC(O)CNCCC(C)(C)C
InChIInChI=1S/C15H33NO2/c1-12(2)9-13(3)18-11-14(17)10-16-8-7-15(4,5)6/h12-14,16-17H,7-11H2,1-6H3
InChIKeyLGFKKTWTOXIZJL-UHFFFAOYSA-N
XLogP2.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.43
LogP ≤ 52.82
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-(4-methylpentan-2-yloxy)-3-(2-propan-2-yloxyethylamino)propan-2-ol
CID 104760276
3-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]propanamide
CID 54938438
3-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]-2,2-dimethylpropan-1-ol
CID 115359751
2-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]-2-methylpropan-1-ol
CID 60909433
4-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]pentan-2-ol
CID 113376237
1-(4-methylpentan-2-yloxy)-3-[(5-methylthiophen-2-yl)methylamino]propan-2-ol
CID 60970362
1-(4-methylpentan-2-yloxy)-3-[(3-methylthiophen-2-yl)methylamino]propan-2-ol
CID 112726263
N-cyclopropyl-2-[[2-hydroxy-3-(4-methylpentan-2-yloxy)propyl]amino]acetamide
CID 54938876
1-[[2-hydroxy-3-(1-methoxypropan-2-yloxy)propyl]amino]-4,4-dimethylpentan-2-ol
CID 107151910
1-(6-methylheptan-2-ylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol
CID 60635420
1-(1-methoxypropan-2-yloxy)-3-(2-methylsulfanylethylamino)propan-2-ol
CID 106989964
1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The IUPAC name of 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol (CID 115581046) is 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol is CC(C)CC(C)OCC(O)CNCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
The InChIKey is LGFKKTWTOXIZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO2/c1-12(2)9-13(3)18-11-14(17)10-16-8-7-15(4,5)6/h12-14,16-17H,7-11H2,1-6H3.
What are the key properties of 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol?
1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol has a molecular weight of 259.43 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutylamino)-3-(4-methylpentan-2-yloxy)propan-2-ol is sourced from PubChem (CID 115581046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).