(2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol

C13H27NO2 — CID 103788127

IUPAC(2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol
SMILESCC(CC1CCOCC1)N[C@H](CO)C(C)C
InChIInChI=1S/C13H27NO2/c1-10(2)13(9-15)14-11(3)8-12-4-6-16-7-5-12/h10-15H,4-9H2,1-3H3/t11?,13-/m1/s1
InChIKeyOJDNEJFEHBNPRC-GLGOKHISSA-N
MW229.36 g/mol
LogP1.80
Rot. Bonds6

About (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol

(2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol (PubChem CID 103788127) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol
PubChem CID103788127
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name(2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol
SMILESCC(CC1CCOCC1)N[C@H](CO)C(C)C
InChIInChI=1S/C13H27NO2/c1-10(2)13(9-15)14-11(3)8-12-4-6-16-7-5-12/h10-15H,4-9H2,1-3H3/t11?,13-/m1/s1
InChIKeyOJDNEJFEHBNPRC-GLGOKHISSA-N
XLogP1.80
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-cyclobutylpropan-2-ylamino)-4-methylpentan-1-ol
CID 115724552
(2R)-N-chloro-1-(oxan-4-yl)propan-2-amine
CID 90382614
2-(oxan-4-ylmethyl)propane-1,3-diol
CID 79450518
N-[1-(oxan-4-yl)propan-2-yl]cyclopentanamine
CID 115704973
3-methyl-2-(oxepan-4-ylamino)butan-1-ol
CID 79254168
2-(oxan-4-ylmethyl)butan-1-ol
CID 66059203
N-(1-cyclopropylpropan-2-yl)oxan-4-amine
CID 63989117
[3,4-dimethyl-1-(oxan-4-yl)pentan-2-yl]hydrazine
CID 105298895
3-methyl-2-(oxolan-3-ylamino)butan-1-ol
CID 79254853
2-(1-cyclopropylpropan-2-ylamino)butan-1-ol
CID 115705322
1-(oxan-4-yl)propan-2-amine
CID 21054632
(2S)-1-(oxan-4-yl)propan-2-amine
CID 94422387

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol (CID 103788127) is (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol is CC(CC1CCOCC1)N[C@H](CO)C(C)C.
What is the InChIKey of (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol?
The InChIKey is OJDNEJFEHBNPRC-GLGOKHISSA-N. The full InChI is InChI=1S/C13H27NO2/c1-10(2)13(9-15)14-11(3)8-12-4-6-16-7-5-12/h10-15H,4-9H2,1-3H3/t11?,13-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol?
(2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol has a molecular weight of 229.36 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol is sourced from PubChem (CID 103788127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).