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

C13H23N — CID 546547

IUPAC4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
SMILESCC1=C(C=CC(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
InChIKeyGMKBUWVORFVWQR-UHFFFAOYSA-N
MW193.33 g/mol
LogP3.42
Rot. Bonds2

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

4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine (PubChem CID 546547) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine.

Molecular Properties

Compound Name4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
PubChem CID546547
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine
SMILESCC1=C(C=CC(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
InChIKeyGMKBUWVORFVWQR-UHFFFAOYSA-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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Related Compounds

Retinylamine
CID 444596
(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 57814841
(2E,4E,6E,8E)-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 101387724
(2E,4E,6E,8E)-7-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373940
(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373945
(2E,4E,6E,8E,10E)-5,9-dimethyl-11-(2,6,6-trimethylcyclohexen-1-yl)undeca-2,4,6,8,10-pentaen-1-amine
CID 121373950
(2E,4E,6Z,8E)-7-tert-butyl-9-(cyclohexen-1-yl)-3-methylnona-2,4,6,8-tetraen-1-amine
CID 121373966
poly(beta-D-mannuronate) lyase
CID 168356126
(2E,4Z,6E)-5-tert-butyl-7-(2-methylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 121373938
(2Z,4E,6Z,8E)-3,7-ditert-butyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373971
(2E,4E,6Z,8E)-7-tert-butyl-3-methyl-9-(2-methylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-amine
CID 121373973
(2E,4Z,6E)-5-tert-butyl-7-(2,6,6-trimethylcyclohexen-1-yl)hepta-2,4,6-trien-1-amine
CID 121373982

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The IUPAC name of 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine (CID 546547) is 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine.
What is the SMILES notation for 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The canonical SMILES for 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine is CC1=C(C=CC(C)N)C(C)(C)CCC1.
What is the InChIKey of 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
The InChIKey is GMKBUWVORFVWQR-UHFFFAOYSA-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.
What are the key properties of 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine?
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 4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-amine is sourced from PubChem (CID 546547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).