(E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene

C13H25N — CID 91156885

IUPAC(E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene
SMILESC/C=C(\C)N.CC1=CCCC(C)(C)C1
InChIInChI=1S/C9H16.C4H9N/c1-8-5-4-6-9(2,3)7-8;1-3-4(2)5/h5H,4,6-7H2,1-3H3;3H,5H2,1-2H3/b;4-3+
InChIKeyIEQPBUPIOATDEB-SCBDLNNBSA-N
MW195.35 g/mol
LogP4.01
Rot. Bonds

About (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene

(E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene (PubChem CID 91156885) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene.

Molecular Properties

Compound Name(E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene
PubChem CID91156885
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC Name(E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene
SMILESC/C=C(\C)N.CC1=CCCC(C)(C)C1
InChIInChI=1S/C9H16.C4H9N/c1-8-5-4-6-9(2,3)7-8;1-3-4(2)5/h5H,4,6-7H2,1-3H3;3H,5H2,1-2H3/b;4-3+
InChIKeyIEQPBUPIOATDEB-SCBDLNNBSA-N
XLogP4.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene?
The IUPAC name of (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene (CID 91156885) is (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene.
What is the SMILES notation for (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene?
The canonical SMILES for (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene is C/C=C(\C)N.CC1=CCCC(C)(C)C1.
What is the InChIKey of (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene?
The InChIKey is IEQPBUPIOATDEB-SCBDLNNBSA-N. The full InChI is InChI=1S/C9H16.C4H9N/c1-8-5-4-6-9(2,3)7-8;1-3-4(2)5/h5H,4,6-7H2,1-3H3;3H,5H2,1-2H3/b;4-3+.
What are the key properties of (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene?
(E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene has a molecular weight of 195.35 g/mol, XLogP of 4.01, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-en-2-amine;1,5,5-trimethylcyclohexene is sourced from PubChem (CID 91156885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).