(2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine

C19H33N — CID 88928061

IUPAC(2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine
SMILESC=C(/C=C/C)N(C/C=C(/C)CCC=C(C)C)CCCC
InChIInChI=1S/C19H33N/c1-7-9-15-20(19(6)11-8-2)16-14-18(5)13-10-12-17(3)4/h8,11-12,14H,6-7,9-10,13,15-16H2,1-5H3/b11-8+,18-14-
InChIKeyOSAINYWXJPEGBB-AGJFMPELSA-N
MW275.48 g/mol
LogP5.87
Rot. Bonds10

About (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine

(2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine (PubChem CID 88928061) has the molecular formula C19H33N and a molecular weight of 275.48 g/mol. Its IUPAC name is (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine.

Molecular Properties

Compound Name(2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine
PubChem CID88928061
Molecular FormulaC19H33N
Molecular Weight275.48 g/mol
Exact Mass275.26
IUPAC Name(2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine
SMILESC=C(/C=C/C)N(C/C=C(/C)CCC=C(C)C)CCCC
InChIInChI=1S/C19H33N/c1-7-9-15-20(19(6)11-8-2)16-14-18(5)13-10-12-17(3)4/h8,11-12,14H,6-7,9-10,13,15-16H2,1-5H3/b11-8+,18-14-
InChIKeyOSAINYWXJPEGBB-AGJFMPELSA-N
XLogP5.87
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.48
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine?
The IUPAC name of (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine (CID 88928061) is (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine.
What is the SMILES notation for (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine?
The canonical SMILES for (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine is C=C(/C=C/C)N(C/C=C(/C)CCC=C(C)C)CCCC.
What is the InChIKey of (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine?
The InChIKey is OSAINYWXJPEGBB-AGJFMPELSA-N. The full InChI is InChI=1S/C19H33N/c1-7-9-15-20(19(6)11-8-2)16-14-18(5)13-10-12-17(3)4/h8,11-12,14H,6-7,9-10,13,15-16H2,1-5H3/b11-8+,18-14-.
What are the key properties of (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine?
(2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine has a molecular weight of 275.48 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-butyl-3,7-dimethyl-N-[(3E)-penta-1,3-dien-2-yl]octa-2,6-dien-1-amine is sourced from PubChem (CID 88928061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).