3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine

C28H46N2O2 — CID 130219585

IUPAC3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine
SMILESC=CC(C)(C)/C=C1/N(CCOC(C)(C)CCOC(C)(C)CCN)c2ccccc2C1(C)C
InChIInChI=1S/C28H46N2O2/c1-10-25(2,3)21-24-28(8,9)22-13-11-12-14-23(22)30(24)18-20-32-27(6,7)16-19-31-26(4,5)15-17-29/h10-14,21H,1,15-20,29H2,2-9H3/b24-21+
InChIKeyTXTLBXSDSNDQRK-DARPEHSRSA-N
MW442.69 g/mol
LogP6.21
Rot. Bonds12

About 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine

3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine (PubChem CID 130219585) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine.

Molecular Properties

Compound Name3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine
PubChem CID130219585
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine
SMILESC=CC(C)(C)/C=C1/N(CCOC(C)(C)CCOC(C)(C)CCN)c2ccccc2C1(C)C
InChIInChI=1S/C28H46N2O2/c1-10-25(2,3)21-24-28(8,9)22-13-11-12-14-23(22)30(24)18-20-32-27(6,7)16-19-31-26(4,5)15-17-29/h10-14,21H,1,15-20,29H2,2-9H3/b24-21+
InChIKeyTXTLBXSDSNDQRK-DARPEHSRSA-N
XLogP6.21
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine?
The IUPAC name of 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine (CID 130219585) is 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine.
What is the SMILES notation for 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine?
The canonical SMILES for 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine is C=CC(C)(C)/C=C1/N(CCOC(C)(C)CCOC(C)(C)CCN)c2ccccc2C1(C)C.
What is the InChIKey of 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine?
The InChIKey is TXTLBXSDSNDQRK-DARPEHSRSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-10-25(2,3)21-24-28(8,9)22-13-11-12-14-23(22)30(24)18-20-32-27(6,7)16-19-31-26(4,5)15-17-29/h10-14,21H,1,15-20,29H2,2-9H3/b24-21+.
What are the key properties of 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine?
3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine has a molecular weight of 442.69 g/mol, XLogP of 6.21, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(2E)-2-(2,2-dimethylbut-3-enylidene)-3,3-dimethylindol-1-yl]ethoxy]-3-methylbutoxy]-3-methylbutan-1-amine is sourced from PubChem (CID 130219585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).