N-butyl-2-ethylhex-1-en-1-imine

C12H23N — CID 3404535

IUPACN-butyl-2-ethylhex-1-en-1-imine
SMILESCCCCN=C=C(CC)CCCC
InChIInChI=1S/C12H23N/c1-4-7-9-12(6-3)11-13-10-8-5-2/h4-10H2,1-3H3
InChIKeyKJVLIIGPPAETSD-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.98
Rot. Bonds7

About N-butyl-2-ethylhex-1-en-1-imine

N-butyl-2-ethylhex-1-en-1-imine (PubChem CID 3404535) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-butyl-2-ethylhex-1-en-1-imine.

Molecular Properties

Compound NameN-butyl-2-ethylhex-1-en-1-imine
PubChem CID3404535
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-butyl-2-ethylhex-1-en-1-imine
SMILESCCCCN=C=C(CC)CCCC
InChIInChI=1S/C12H23N/c1-4-7-9-12(6-3)11-13-10-8-5-2/h4-10H2,1-3H3
InChIKeyKJVLIIGPPAETSD-UHFFFAOYSA-N
XLogP3.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2-ethylhex-1-en-1-imine?
The IUPAC name of N-butyl-2-ethylhex-1-en-1-imine (CID 3404535) is N-butyl-2-ethylhex-1-en-1-imine.
What is the SMILES notation for N-butyl-2-ethylhex-1-en-1-imine?
The canonical SMILES for N-butyl-2-ethylhex-1-en-1-imine is CCCCN=C=C(CC)CCCC.
What is the InChIKey of N-butyl-2-ethylhex-1-en-1-imine?
The InChIKey is KJVLIIGPPAETSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-4-7-9-12(6-3)11-13-10-8-5-2/h4-10H2,1-3H3.
What are the key properties of N-butyl-2-ethylhex-1-en-1-imine?
N-butyl-2-ethylhex-1-en-1-imine has a molecular weight of 181.32 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethylhex-1-en-1-imine is sourced from PubChem (CID 3404535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).