(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine

C13H23N — CID 5365160

IUPAC(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
SMILESCC1=C(/C=C/C(C)N)C(C)(C)CCC1
InChIInChI=1S/C13H23N/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11H,5-6,9,14H2,1-4H3/b8-7+
InChIKeyGMKBUWVORFVWQR-BQYQJAHWSA-N
MW193.33 g/mol
LogP3.42
Rot. Bonds2

About (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine

(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine (PubChem CID 5365160) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
PubChem CID5365160
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
SMILESCC1=C(/C=C/C(C)N)C(C)(C)CCC1
InChIInChI=1S/C13H23N/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11H,5-6,9,14H2,1-4H3/b8-7+
InChIKeyGMKBUWVORFVWQR-BQYQJAHWSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The IUPAC name of (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine (CID 5365160) is (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine.
What is the SMILES notation for (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The canonical SMILES for (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine is CC1=C(/C=C/C(C)N)C(C)(C)CCC1.
What is the InChIKey of (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The InChIKey is GMKBUWVORFVWQR-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23N/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h7-8,11H,5-6,9,14H2,1-4H3/b8-7+.
What are the key properties of (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine has a molecular weight of 193.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine is sourced from PubChem (CID 5365160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).