2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine

C20H37N — CID 88928009

IUPAC2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine
SMILESC=C(/C=C/C)N(CCC)CC(C)C(C)(C)CCC=C(C)C
InChIInChI=1S/C20H37N/c1-9-12-19(6)21(15-10-2)16-18(5)20(7,8)14-11-13-17(3)4/h9,12-13,18H,6,10-11,14-16H2,1-5,7-8H3/b12-9+
InChIKeyYFMSIPOOGQMKGJ-FMIVXFBMSA-N
MW291.52 g/mol
LogP6.20
Rot. Bonds10

About 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine

2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine (PubChem CID 88928009) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine.

Molecular Properties

Compound Name2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine
PubChem CID88928009
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine
SMILESC=C(/C=C/C)N(CCC)CC(C)C(C)(C)CCC=C(C)C
InChIInChI=1S/C20H37N/c1-9-12-19(6)21(15-10-2)16-18(5)20(7,8)14-11-13-17(3)4/h9,12-13,18H,6,10-11,14-16H2,1-5,7-8H3/b12-9+
InChIKeyYFMSIPOOGQMKGJ-FMIVXFBMSA-N
XLogP6.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 56.20
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 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine?
The IUPAC name of 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine (CID 88928009) is 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine.
What is the SMILES notation for 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine?
The canonical SMILES for 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine is C=C(/C=C/C)N(CCC)CC(C)C(C)(C)CCC=C(C)C.
What is the InChIKey of 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine?
The InChIKey is YFMSIPOOGQMKGJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H37N/c1-9-12-19(6)21(15-10-2)16-18(5)20(7,8)14-11-13-17(3)4/h9,12-13,18H,6,10-11,14-16H2,1-5,7-8H3/b12-9+.
What are the key properties of 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine?
2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine has a molecular weight of 291.52 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,7-tetramethyl-N-[(3E)-penta-1,3-dien-2-yl]-N-propyloct-6-en-1-amine is sourced from PubChem (CID 88928009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).