(2S)-6-(methylamino)hexane-1,2-diol

C7H17NO2 — CID 89283618

IUPAC(2S)-6-(methylamino)hexane-1,2-diol
SMILESCNCCCC[C@H](O)CO
InChIInChI=1S/C7H17NO2/c1-8-5-3-2-4-7(10)6-9/h7-10H,2-6H2,1H3/t7-/m0/s1
InChIKeyJQRUKMYGEOIAGC-ZETCQYMHSA-N
MW147.22 g/mol
LogP-0.27
Rot. Bonds6

About (2S)-6-(methylamino)hexane-1,2-diol

(2S)-6-(methylamino)hexane-1,2-diol (PubChem CID 89283618) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is (2S)-6-(methylamino)hexane-1,2-diol.

Molecular Properties

Compound Name(2S)-6-(methylamino)hexane-1,2-diol
PubChem CID89283618
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name(2S)-6-(methylamino)hexane-1,2-diol
SMILESCNCCCC[C@H](O)CO
InChIInChI=1S/C7H17NO2/c1-8-5-3-2-4-7(10)6-9/h7-10H,2-6H2,1H3/t7-/m0/s1
InChIKeyJQRUKMYGEOIAGC-ZETCQYMHSA-N
XLogP-0.27
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(methylamino)butyl]propane-1,3-diol
CID 59502430
dodecane-1,2,11,12-tetrol
CID 71392430
(2S)-24-methylpentacosane-1,2-diol
CID 162845743
10-(methylamino)decane-1,1-diol
CID 151651816
1,6-bis(methylamino)hexan-1-ol
CID 154254069
N-(5,6-dihydroxyhexyl)propanamide;ethane
CID 156842187
tricosane-1,2-diol
CID 42607324
(2R)-nonadecane-1,2-diol
CID 124511707
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(methylamino)hexane-1,2-diol?
The IUPAC name of (2S)-6-(methylamino)hexane-1,2-diol (CID 89283618) is (2S)-6-(methylamino)hexane-1,2-diol.
What is the SMILES notation for (2S)-6-(methylamino)hexane-1,2-diol?
The canonical SMILES for (2S)-6-(methylamino)hexane-1,2-diol is CNCCCC[C@H](O)CO.
What is the InChIKey of (2S)-6-(methylamino)hexane-1,2-diol?
The InChIKey is JQRUKMYGEOIAGC-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H17NO2/c1-8-5-3-2-4-7(10)6-9/h7-10H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of (2S)-6-(methylamino)hexane-1,2-diol?
(2S)-6-(methylamino)hexane-1,2-diol has a molecular weight of 147.22 g/mol, XLogP of -0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(methylamino)hexane-1,2-diol is sourced from PubChem (CID 89283618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).