(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine

C13H21N — CID 163527279

IUPAC(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine
SMILES[H]/N=C(\C=C\C)C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H21N/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12,14H,6,9H2,1-4H3/b7-5+,14-11+
InChIKeyDPVRLNKFIDVHQI-IDBXTWDTSA-N
MW191.32 g/mol
LogP3.96
Rot. Bonds2

About (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine

(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine (PubChem CID 163527279) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine
PubChem CID163527279
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine
SMILES[H]/N=C(\C=C\C)C1C(C)=CCCC1(C)C
InChIInChI=1S/C13H21N/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12,14H,6,9H2,1-4H3/b7-5+,14-11+
InChIKeyDPVRLNKFIDVHQI-IDBXTWDTSA-N
XLogP3.96
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene]hydroxylamine
CID 9604670
1-Cyclohexyl-imino-2-butene
CID 129765474
(NZ)-N-[(E)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene]hydroxylamine
CID 6244081
N-[4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-ylidene]hydroxylamine
CID 4997879
3,5,5-Trimethyl-2-cyclohexen-1-imine
CID 12562470
3,5-Dimethylcyclohex-2-en-1-imine
CID 12562472
2,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 17962987
2-Tert-butylcyclohexa-2,4-dien-1-imine
CID 18786242
2-(2-Methylpentan-2-yl)cyclohexa-2,5-diene-1,4-diimine
CID 56977683
6,6-Di(propan-2-yl)cyclohexa-2,4-dien-1-imine
CID 57034986
2-Cyclohex-2-en-1-yl-2,4-dimethylhexan-3-imine
CID 58555275
3-[(E)-but-2-en-2-yl]-4a,5-dimethyl-2,3,4,5,6,7-hexahydronaphthalen-1-imine
CID 58587061

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine?
The IUPAC name of (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine (CID 163527279) is (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine.
What is the SMILES notation for (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine?
The canonical SMILES for (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine is [H]/N=C(\C=C\C)C1C(C)=CCCC1(C)C.
What is the InChIKey of (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine?
The InChIKey is DPVRLNKFIDVHQI-IDBXTWDTSA-N. The full InChI is InChI=1S/C13H21N/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12,14H,6,9H2,1-4H3/b7-5+,14-11+.
What are the key properties of (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine?
(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine has a molecular weight of 191.32 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-imine is sourced from PubChem (CID 163527279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).