(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine

C17H25N — CID 121374018

IUPAC(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine
SMILESCC1=C(/C=C/C(C)=C/C=C/CN)C(C)(C)CC=C1
InChIInChI=1S/C17H25N/c1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4/h5-11H,12-13,18H2,1-4H3/b6-5+,11-10+,14-8+
InChIKeyOALKRYGBFWCZIM-SCVSUVHVSA-N
MW243.39 g/mol
LogP4.31
Rot. Bonds4

About (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine

(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine (PubChem CID 121374018) has the molecular formula C17H25N and a molecular weight of 243.39 g/mol. Its IUPAC name is (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine
PubChem CID121374018
Molecular FormulaC17H25N
Molecular Weight243.39 g/mol
Exact Mass243.20
IUPAC Name(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine
SMILESCC1=C(/C=C/C(C)=C/C=C/CN)C(C)(C)CC=C1
InChIInChI=1S/C17H25N/c1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4/h5-11H,12-13,18H2,1-4H3/b6-5+,11-10+,14-8+
InChIKeyOALKRYGBFWCZIM-SCVSUVHVSA-N
XLogP4.31
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine?
The IUPAC name of (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine (CID 121374018) is (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine is CC1=C(/C=C/C(C)=C/C=C/CN)C(C)(C)CC=C1.
What is the InChIKey of (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine?
The InChIKey is OALKRYGBFWCZIM-SCVSUVHVSA-N. The full InChI is InChI=1S/C17H25N/c1-14(8-5-6-13-18)10-11-16-15(2)9-7-12-17(16,3)4/h5-11H,12-13,18H2,1-4H3/b6-5+,11-10+,14-8+.
What are the key properties of (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine?
(2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine has a molecular weight of 243.39 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-5-methyl-7-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)hepta-2,4,6-trien-1-amine is sourced from PubChem (CID 121374018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).