N-butan-2-yl-3-ethylhex-3-en-2-imine

C12H23N — CID 123227032

IUPACN-butan-2-yl-3-ethylhex-3-en-2-imine
SMILESCCC=C(CC)/C(C)=N/C(C)CC
InChIInChI=1S/C12H23N/c1-6-9-12(8-3)11(5)13-10(4)7-2/h9-10H,6-8H2,1-5H3/b12-9?,13-11+
InChIKeyXVNPOVRMMKZZLA-JMHALZEMSA-N
MW181.32 g/mol
LogP3.99
Rot. Bonds5

About N-butan-2-yl-3-ethylhex-3-en-2-imine

N-butan-2-yl-3-ethylhex-3-en-2-imine (PubChem CID 123227032) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-butan-2-yl-3-ethylhex-3-en-2-imine.

Molecular Properties

Compound NameN-butan-2-yl-3-ethylhex-3-en-2-imine
PubChem CID123227032
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-butan-2-yl-3-ethylhex-3-en-2-imine
SMILESCCC=C(CC)/C(C)=N/C(C)CC
InChIInChI=1S/C12H23N/c1-6-9-12(8-3)11(5)13-10(4)7-2/h9-10H,6-8H2,1-5H3/b12-9?,13-11+
InChIKeyXVNPOVRMMKZZLA-JMHALZEMSA-N
XLogP3.99
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z,E)-3-ethyl-N-(methylideneamino)hex-3-en-2-imine
CID 123457704
(3E,5E)-4,5-diethylocta-3,5-diene
CID 5368963
N-butan-2-ylpropan-2-imine
CID 118347004
(Z)-4,5-dimethylhept-3-ene
CID 142511472
(3E)-4,5-diethyl-3-methylocta-3,5-diene
CID 177392268
N'-butan-2-yl-N-propan-2-ylethanimidamide
CID 86038990
N-butan-2-yl-3-methylhept-2-en-4-imine
CID 123836466
4,6-diethyl-5-methyloct-3-ene
CID 123405562
4-N-butan-2-yl-1-N-butylpentane-1,4-diimine
CID 91442488
(1-acetyloxy-2-ethylpent-2-enyl) acetate
CID 123713583
2-(2-ethylpent-2-enoyl)propanedioic acid
CID 73413581
(2E)-2-ethyl-6-methylhepta-2,5-diene-1,1-diol
CID 88527000

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-ethylhex-3-en-2-imine?
The IUPAC name of N-butan-2-yl-3-ethylhex-3-en-2-imine (CID 123227032) is N-butan-2-yl-3-ethylhex-3-en-2-imine.
What is the SMILES notation for N-butan-2-yl-3-ethylhex-3-en-2-imine?
The canonical SMILES for N-butan-2-yl-3-ethylhex-3-en-2-imine is CCC=C(CC)/C(C)=N/C(C)CC.
What is the InChIKey of N-butan-2-yl-3-ethylhex-3-en-2-imine?
The InChIKey is XVNPOVRMMKZZLA-JMHALZEMSA-N. The full InChI is InChI=1S/C12H23N/c1-6-9-12(8-3)11(5)13-10(4)7-2/h9-10H,6-8H2,1-5H3/b12-9?,13-11+.
What are the key properties of N-butan-2-yl-3-ethylhex-3-en-2-imine?
N-butan-2-yl-3-ethylhex-3-en-2-imine has a molecular weight of 181.32 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-ethylhex-3-en-2-imine is sourced from PubChem (CID 123227032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).