butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol

C13H31NO3 — CID 158990832

IUPACbutan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNCC(C)O.CCC(C)O
InChIInChI=1S/C9H21NO2.C4H10O/c1-7(2)4-9(12)6-10-5-8(3)11;1-3-4(2)5/h7-12H,4-6H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyJQDIIPKPRMDKHU-UHFFFAOYSA-N
MW249.39 g/mol
LogP1.14
Rot. Bonds7

About butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol

butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol (PubChem CID 158990832) has the molecular formula C13H31NO3 and a molecular weight of 249.39 g/mol. Its IUPAC name is butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol.

Molecular Properties

Compound Namebutan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol
PubChem CID158990832
Molecular FormulaC13H31NO3
Molecular Weight249.39 g/mol
Exact Mass249.23
IUPAC Namebutan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNCC(C)O.CCC(C)O
InChIInChI=1S/C9H21NO2.C4H10O/c1-7(2)4-9(12)6-10-5-8(3)11;1-3-4(2)5/h7-12H,4-6H2,1-3H3;4-5H,3H2,1-2H3
InChIKeyJQDIIPKPRMDKHU-UHFFFAOYSA-N
XLogP1.14
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.39
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(2-methylpropylamino)propan-2-ol
CID 777887
1-(2-hydroxypropylamino)propan-2-ol;zinc
CID 175137712
1-(2-hydroxypropylamino)propan-2-ol;methane
CID 161456696
(2S)-1-(2-methylpropylamino)butan-2-ol
CID 130500218
3-[[[(2R)-2-hydroxypropyl]amino]methyl]pentan-1-ol
CID 106932322
1-(2,2-dimethylpropylamino)-4-methylpentan-2-ol;hydrochloride
CID 115607724
1-(but-2-ynylamino)-4-methylpentan-2-ol
CID 107152460
1-(3-fluoropropylamino)-4-methylpentan-2-ol
CID 107152341
1-[[(2R)-2-hydroxypropyl]amino]pentan-3-ol
CID 106932604
1-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]-4-methylpentan-2-ol
CID 107152724
1-(3-ethoxypropylamino)-4-methylpentan-2-ol
CID 107152558
butan-2-ol;1-(methylamino)propan-2-ol
CID 143199215

Frequently Asked Questions

What is the IUPAC name of butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol?
The IUPAC name of butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol (CID 158990832) is butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol.
What is the SMILES notation for butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol?
The canonical SMILES for butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol is CC(C)CC(O)CNCC(C)O.CCC(C)O.
What is the InChIKey of butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol?
The InChIKey is JQDIIPKPRMDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2.C4H10O/c1-7(2)4-9(12)6-10-5-8(3)11;1-3-4(2)5/h7-12H,4-6H2,1-3H3;4-5H,3H2,1-2H3.
What are the key properties of butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol?
butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol has a molecular weight of 249.39 g/mol, XLogP of 1.14, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ol;1-(2-hydroxypropylamino)-4-methylpentan-2-ol is sourced from PubChem (CID 158990832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).