N-butyl-4-methoxybutan-2-imine

C9H19NO — CID 174378112

IUPACN-butyl-4-methoxybutan-2-imine
SMILESCCCC/N=C(\C)CCOC
InChIInChI=1S/C9H19NO/c1-4-5-7-10-9(2)6-8-11-3/h4-8H2,1-3H3/b10-9+
InChIKeyCBYHWBXPEOYKEA-MDZDMXLPSA-N
MW157.26 g/mol
LogP2.28
Rot. Bonds6

About N-butyl-4-methoxybutan-2-imine

N-butyl-4-methoxybutan-2-imine (PubChem CID 174378112) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is N-butyl-4-methoxybutan-2-imine.

Molecular Properties

Compound NameN-butyl-4-methoxybutan-2-imine
PubChem CID174378112
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC NameN-butyl-4-methoxybutan-2-imine
SMILESCCCC/N=C(\C)CCOC
InChIInChI=1S/C9H19NO/c1-4-5-7-10-9(2)6-8-11-3/h4-8H2,1-3H3/b10-9+
InChIKeyCBYHWBXPEOYKEA-MDZDMXLPSA-N
XLogP2.28
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
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 N-butyl-4-methoxybutan-2-imine?
The IUPAC name of N-butyl-4-methoxybutan-2-imine (CID 174378112) is N-butyl-4-methoxybutan-2-imine.
What is the SMILES notation for N-butyl-4-methoxybutan-2-imine?
The canonical SMILES for N-butyl-4-methoxybutan-2-imine is CCCC/N=C(\C)CCOC.
What is the InChIKey of N-butyl-4-methoxybutan-2-imine?
The InChIKey is CBYHWBXPEOYKEA-MDZDMXLPSA-N. The full InChI is InChI=1S/C9H19NO/c1-4-5-7-10-9(2)6-8-11-3/h4-8H2,1-3H3/b10-9+.
What are the key properties of N-butyl-4-methoxybutan-2-imine?
N-butyl-4-methoxybutan-2-imine has a molecular weight of 157.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methoxybutan-2-imine is sourced from PubChem (CID 174378112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).