(2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol

C9H21NO3 — CID 89065686

IUPAC(2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol
SMILESCCCC(O)N[C@@H](C(C)C)C(O)O
InChIInChI=1S/C9H21NO3/c1-4-5-7(11)10-8(6(2)3)9(12)13/h6-13H,4-5H2,1-3H3/t7?,8-/m0/s1
InChIKeyQLHDZZMCCWMWAF-MQWKRIRWSA-N
MW191.27 g/mol
LogP0.03
Rot. Bonds6

About (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol

(2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol (PubChem CID 89065686) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol
PubChem CID89065686
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name(2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol
SMILESCCCC(O)N[C@@H](C(C)C)C(O)O
InChIInChI=1S/C9H21NO3/c1-4-5-7(11)10-8(6(2)3)9(12)13/h6-13H,4-5H2,1-3H3/t7?,8-/m0/s1
InChIKeyQLHDZZMCCWMWAF-MQWKRIRWSA-N
XLogP0.03
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(S)-2-Isopropylamino-3-methyl-1-butanol
CID 13778611
Dihydroxyathylisoamylamin
CID 129889546
(2S)-2-(2,2-dimethylpropylamino)-3-methylbutan-1-ol
CID 11788561
2-(Butylamino)-3-methylbutan-1-ol
CID 4712338
3-Methyl-2-(2-methylpropylamino)butan-1-ol
CID 4712342
2-(Isopropylamino)-3-methyl-butan-1-ol
CID 13778610
3-Methyl-2-(pentan-3-ylamino)butan-1-ol
CID 14387476
(2S)-2-(ethylamino)-3-methylbutan-1-ol
CID 15153443
2-(Ethylamino)-3-methylbutan-1-ol
CID 18720333
1-[(1-Hydroxy-2-methylpropyl)amino]-2-methylbutan-1-ol
CID 19910042
2-(Tert-butylamino)-3-methylbutan-1-ol
CID 20040056
2-(2-Hydroxyethylamino)-3-methylbutan-1-ol
CID 21125030

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol?
The IUPAC name of (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol (CID 89065686) is (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol.
What is the SMILES notation for (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol?
The canonical SMILES for (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol is CCCC(O)N[C@@H](C(C)C)C(O)O.
What is the InChIKey of (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol?
The InChIKey is QLHDZZMCCWMWAF-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H21NO3/c1-4-5-7(11)10-8(6(2)3)9(12)13/h6-13H,4-5H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol?
(2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol has a molecular weight of 191.27 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-hydroxybutylamino)-3-methylbutane-1,1-diol is sourced from PubChem (CID 89065686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).