4-methyl-5-pentoxyheptan-1-imine

C13H27NO — CID 163471003

IUPAC4-methyl-5-pentoxyheptan-1-imine
SMILES[H]/N=C/CCC(C)C(CC)OCCCCC
InChIInChI=1S/C13H27NO/c1-4-6-7-11-15-13(5-2)12(3)9-8-10-14/h10,12-14H,4-9,11H2,1-3H3/b14-10+
InChIKeyBWNLUBUTZKQWCK-GXDHUFHOSA-N
MW213.36 g/mol
LogP4.04
Rot. Bonds10

About 4-methyl-5-pentoxyheptan-1-imine

4-methyl-5-pentoxyheptan-1-imine (PubChem CID 163471003) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 4-methyl-5-pentoxyheptan-1-imine.

Molecular Properties

Compound Name4-methyl-5-pentoxyheptan-1-imine
PubChem CID163471003
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name4-methyl-5-pentoxyheptan-1-imine
SMILES[H]/N=C/CCC(C)C(CC)OCCCCC
InChIInChI=1S/C13H27NO/c1-4-6-7-11-15-13(5-2)12(3)9-8-10-14/h10,12-14H,4-9,11H2,1-3H3/b14-10+
InChIKeyBWNLUBUTZKQWCK-GXDHUFHOSA-N
XLogP4.04
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-pentoxyheptan-1-imine?
The IUPAC name of 4-methyl-5-pentoxyheptan-1-imine (CID 163471003) is 4-methyl-5-pentoxyheptan-1-imine.
What is the SMILES notation for 4-methyl-5-pentoxyheptan-1-imine?
The canonical SMILES for 4-methyl-5-pentoxyheptan-1-imine is [H]/N=C/CCC(C)C(CC)OCCCCC.
What is the InChIKey of 4-methyl-5-pentoxyheptan-1-imine?
The InChIKey is BWNLUBUTZKQWCK-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-6-7-11-15-13(5-2)12(3)9-8-10-14/h10,12-14H,4-9,11H2,1-3H3/b14-10+.
What are the key properties of 4-methyl-5-pentoxyheptan-1-imine?
4-methyl-5-pentoxyheptan-1-imine has a molecular weight of 213.36 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-pentoxyheptan-1-imine is sourced from PubChem (CID 163471003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).