(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol

C8H19NO2 — CID 166674176

IUPAC(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol
SMILESCC(C)C[C@H](O)C(O)N(C)C
InChIInChI=1S/C8H19NO2/c1-6(2)5-7(10)8(11)9(3)4/h6-8,10-11H,5H2,1-4H3/t7-,8?/m0/s1
InChIKeyXKJDBJLYQSCION-JAMMHHFISA-N
MW161.24 g/mol
LogP0.27
Rot. Bonds4

About (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol

(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol (PubChem CID 166674176) has the molecular formula C8H19NO2 and a molecular weight of 161.24 g/mol. Its IUPAC name is (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol.

Molecular Properties

Compound Name(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol
PubChem CID166674176
Molecular FormulaC8H19NO2
Molecular Weight161.24 g/mol
Exact Mass161.14
IUPAC Name(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol
SMILESCC(C)C[C@H](O)C(O)N(C)C
InChIInChI=1S/C8H19NO2/c1-6(2)5-7(10)8(11)9(3)4/h6-8,10-11H,5H2,1-4H3/t7-,8?/m0/s1
InChIKeyXKJDBJLYQSCION-JAMMHHFISA-N
XLogP0.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.24
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentan-2-ol;titanium
CID 158071265
4-methylpentan-2-ol;zinc
CID 158419154
methane;(2R)-4-methylpentan-2-ol
CID 159585988
2-chloro-5-methylhexan-3-ol
CID 116863615
4-[4-hydroxypentan-2-yl(methyl)amino]pentan-2-ol
CID 142726769
4-[4-hydroxypentan-2-yl(methyl)amino]pentan-2-ol
CID 158257975
(2R)-1,1-difluoro-4-methylpentan-2-ol
CID 171795425
(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
CID 59876270
5-amino-2,7-dimethyloctan-4-ol
CID 54358847
5-(aminomethyl)-2-methylheptan-4-ol
CID 65187754
8-methylnonane-3,4,5,6-tetrol
CID 88909679
4-[bis(4-hydroxypentan-2-yl)amino]pentan-2-ol
CID 142726782

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol?
The IUPAC name of (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol (CID 166674176) is (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol.
What is the SMILES notation for (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol?
The canonical SMILES for (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol is CC(C)C[C@H](O)C(O)N(C)C.
What is the InChIKey of (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol?
The InChIKey is XKJDBJLYQSCION-JAMMHHFISA-N. The full InChI is InChI=1S/C8H19NO2/c1-6(2)5-7(10)8(11)9(3)4/h6-8,10-11H,5H2,1-4H3/t7-,8?/m0/s1.
What are the key properties of (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol?
(2S)-1-(dimethylamino)-4-methylpentane-1,2-diol has a molecular weight of 161.24 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(dimethylamino)-4-methylpentane-1,2-diol is sourced from PubChem (CID 166674176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).