6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal

C12H24N2O3 — CID 159715785

IUPAC6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal
SMILESCNC(C#N)CCCCO.O=CCCCCO
InChIInChI=1S/C7H14N2O.C5H10O2/c1-9-7(6-8)4-2-3-5-10;6-4-2-1-3-5-7/h7,9-10H,2-5H2,1H3;4,7H,1-3,5H2
InChIKeyMZKIIEILGUJSIA-UHFFFAOYSA-N
MW244.33 g/mol
LogP0.61
Rot. Bonds9

About 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal

6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal (PubChem CID 159715785) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal.

Molecular Properties

Compound Name6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal
PubChem CID159715785
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal
SMILESCNC(C#N)CCCCO.O=CCCCCO
InChIInChI=1S/C7H14N2O.C5H10O2/c1-9-7(6-8)4-2-3-5-10;6-4-2-1-3-5-7/h7,9-10H,2-5H2,1H3;4,7H,1-3,5H2
InChIKeyMZKIIEILGUJSIA-UHFFFAOYSA-N
XLogP0.61
TPSA93.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-2-(methylamino)hexanenitrile
CID 55287361
25-hydroxypentacosanal
CID 90897330
34-hydroxytetratriacontanal
CID 123873694
17-hydroxyheptadecanal
CID 134210784
docosan-1-ol;icosanal;tricosan-1-ol
CID 161210257
12-methyltridecanal
CID 146297718
22-methyltricosanal
CID 86049143
alumane;6-methylheptanal
CID 174999973
(Z)-18-hydroxyoctadec-9-enal
CID 173172919
18-methylnonadecanal
CID 22123977
methane;12-methyltridecanal
CID 175307429
5-methyl-2-(methylamino)hexanenitrile
CID 131187113

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal?
The IUPAC name of 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal (CID 159715785) is 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal.
What is the SMILES notation for 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal?
The canonical SMILES for 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal is CNC(C#N)CCCCO.O=CCCCCO.
What is the InChIKey of 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal?
The InChIKey is MZKIIEILGUJSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.C5H10O2/c1-9-7(6-8)4-2-3-5-10;6-4-2-1-3-5-7/h7,9-10H,2-5H2,1H3;4,7H,1-3,5H2.
What are the key properties of 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal?
6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal has a molecular weight of 244.33 g/mol, XLogP of 0.61, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(methylamino)hexanenitrile;5-hydroxypentanal is sourced from PubChem (CID 159715785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).