(3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine

C19H27N — CID 138512161

IUPAC(3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine
SMILESC=C/C=C(/NC)C(C)c1cc(=C)c(CCCC)cc1=C
InChIInChI=1S/C19H27N/c1-7-9-11-17-12-15(4)18(13-14(17)3)16(5)19(20-6)10-8-2/h8,10,12-13,16,20H,2-4,7,9,11H2,1,5-6H3/b19-10+
InChIKeyABTFMZOAZUQNHC-VXLYETTFSA-N
MW269.43 g/mol
LogP3.24
Rot. Bonds7

About (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine

(3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine (PubChem CID 138512161) has the molecular formula C19H27N and a molecular weight of 269.43 g/mol. Its IUPAC name is (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine
PubChem CID138512161
Molecular FormulaC19H27N
Molecular Weight269.43 g/mol
Exact Mass269.21
IUPAC Name(3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine
SMILESC=C/C=C(/NC)C(C)c1cc(=C)c(CCCC)cc1=C
InChIInChI=1S/C19H27N/c1-7-9-11-17-12-15(4)18(13-14(17)3)16(5)19(20-6)10-8-2/h8,10,12-13,16,20H,2-4,7,9,11H2,1,5-6H3/b19-10+
InChIKeyABTFMZOAZUQNHC-VXLYETTFSA-N
XLogP3.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.43
LogP ≤ 53.24
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 (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine?
The IUPAC name of (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine (CID 138512161) is (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine.
What is the SMILES notation for (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine?
The canonical SMILES for (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine is C=C/C=C(/NC)C(C)c1cc(=C)c(CCCC)cc1=C.
What is the InChIKey of (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine?
The InChIKey is ABTFMZOAZUQNHC-VXLYETTFSA-N. The full InChI is InChI=1S/C19H27N/c1-7-9-11-17-12-15(4)18(13-14(17)3)16(5)19(20-6)10-8-2/h8,10,12-13,16,20H,2-4,7,9,11H2,1,5-6H3/b19-10+.
What are the key properties of (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine?
(3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine has a molecular weight of 269.43 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(4-butyl-3,6-dimethylidenecyclohexa-1,4-dien-1-yl)-N-methylhexa-3,5-dien-3-amine is sourced from PubChem (CID 138512161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).