4-(methoxymethyl)heptane-2,5-diimine

C9H18N2O — CID 123351483

IUPAC4-(methoxymethyl)heptane-2,5-diimine
SMILES[H]/N=C(\C)CC(COC)/C(CC)=N/[H]
InChIInChI=1S/C9H18N2O/c1-4-9(11)8(6-12-3)5-7(2)10/h8,10-11H,4-6H2,1-3H3/b10-7+,11-9+
InChIKeyRFHXKSXFNQHIKO-PPZOTWNKSA-N
MW170.26 g/mol
LogP2.11
Rot. Bonds6

About 4-(methoxymethyl)heptane-2,5-diimine

4-(methoxymethyl)heptane-2,5-diimine (PubChem CID 123351483) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-(methoxymethyl)heptane-2,5-diimine.

Molecular Properties

Compound Name4-(methoxymethyl)heptane-2,5-diimine
PubChem CID123351483
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-(methoxymethyl)heptane-2,5-diimine
SMILES[H]/N=C(\C)CC(COC)/C(CC)=N/[H]
InChIInChI=1S/C9H18N2O/c1-4-9(11)8(6-12-3)5-7(2)10/h8,10-11H,4-6H2,1-3H3/b10-7+,11-9+
InChIKeyRFHXKSXFNQHIKO-PPZOTWNKSA-N
XLogP2.11
TPSA56.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-Imino-3-methylpentoxy)-3-methylpentan-2-imine
CID 23165395
Methyl 4-methylhexanimidate
CID 57248628
3-(Propoxymethyl)pentan-2-imine
CID 123231589
5-Methyl-5-(3-methylbutoxy)heptan-2-imine
CID 123919351
(3R)-6-methoxy-3-methylhexan-2-imine
CID 130282879
1-Methoxy-4-propyloctan-3-imine
CID 138702385
2-(3-Imino-4-methylhexan-2-yl)oxy-4-methylhexan-3-imine
CID 150015752
Methane;5-methylhexan-3-imine;methyl 3-methylbutanimidate
CID 157639320
2-Methyl-1-propoxypentan-3-imine
CID 167092066
(4R,5S,6S)-4-methoxy-5,6-dimethyloctan-2-imine
CID 174244499
(4S)-4-(methoxymethyl)hexan-3-imine
CID 174509406
4-(Methoxymethyl)hexan-3-imine
CID 174619959

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)heptane-2,5-diimine?
The IUPAC name of 4-(methoxymethyl)heptane-2,5-diimine (CID 123351483) is 4-(methoxymethyl)heptane-2,5-diimine.
What is the SMILES notation for 4-(methoxymethyl)heptane-2,5-diimine?
The canonical SMILES for 4-(methoxymethyl)heptane-2,5-diimine is [H]/N=C(\C)CC(COC)/C(CC)=N/[H].
What is the InChIKey of 4-(methoxymethyl)heptane-2,5-diimine?
The InChIKey is RFHXKSXFNQHIKO-PPZOTWNKSA-N. The full InChI is InChI=1S/C9H18N2O/c1-4-9(11)8(6-12-3)5-7(2)10/h8,10-11H,4-6H2,1-3H3/b10-7+,11-9+.
What are the key properties of 4-(methoxymethyl)heptane-2,5-diimine?
4-(methoxymethyl)heptane-2,5-diimine has a molecular weight of 170.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)heptane-2,5-diimine is sourced from PubChem (CID 123351483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).