3-(propoxymethyl)pentan-2-imine

C9H19NO — CID 123231589

IUPAC3-(propoxymethyl)pentan-2-imine
SMILES[H]/N=C(\C)C(CC)COCCC
InChIInChI=1S/C9H19NO/c1-4-6-11-7-9(5-2)8(3)10/h9-10H,4-7H2,1-3H3/b10-8+
InChIKeyBIZOTDBKGJKIGQ-CSKARUKUSA-N
MW157.26 g/mol
LogP2.48
Rot. Bonds6

About 3-(propoxymethyl)pentan-2-imine

3-(propoxymethyl)pentan-2-imine (PubChem CID 123231589) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is 3-(propoxymethyl)pentan-2-imine.

Molecular Properties

Compound Name3-(propoxymethyl)pentan-2-imine
PubChem CID123231589
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name3-(propoxymethyl)pentan-2-imine
SMILES[H]/N=C(\C)C(CC)COCCC
InChIInChI=1S/C9H19NO/c1-4-6-11-7-9(5-2)8(3)10/h9-10H,4-7H2,1-3H3/b10-8+
InChIKeyBIZOTDBKGJKIGQ-CSKARUKUSA-N
XLogP2.48
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.48
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 3-(propoxymethyl)pentan-2-imine?
The IUPAC name of 3-(propoxymethyl)pentan-2-imine (CID 123231589) is 3-(propoxymethyl)pentan-2-imine.
What is the SMILES notation for 3-(propoxymethyl)pentan-2-imine?
The canonical SMILES for 3-(propoxymethyl)pentan-2-imine is [H]/N=C(\C)C(CC)COCCC.
What is the InChIKey of 3-(propoxymethyl)pentan-2-imine?
The InChIKey is BIZOTDBKGJKIGQ-CSKARUKUSA-N. The full InChI is InChI=1S/C9H19NO/c1-4-6-11-7-9(5-2)8(3)10/h9-10H,4-7H2,1-3H3/b10-8+.
What are the key properties of 3-(propoxymethyl)pentan-2-imine?
3-(propoxymethyl)pentan-2-imine has a molecular weight of 157.26 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propoxymethyl)pentan-2-imine is sourced from PubChem (CID 123231589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).