1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine

C26H39N — CID 135244207

IUPAC1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine
SMILESC=C(C1=CCC=C1)N(C)C1(CCCC)C2=C(CCC(CC)=C2)CC1CCC
InChIInChI=1S/C26H39N/c1-6-9-17-26(27(5)20(4)22-13-10-11-14-22)24(12-7-2)19-23-16-15-21(8-3)18-25(23)26/h10,13-14,18,24H,4,6-9,11-12,15-17,19H2,1-3,5H3
InChIKeyXYDHXUVDEOJIKU-UHFFFAOYSA-N
MW365.61 g/mol
LogP7.49
Rot. Bonds9

About 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine

1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine (PubChem CID 135244207) has the molecular formula C26H39N and a molecular weight of 365.61 g/mol. Its IUPAC name is 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine.

Molecular Properties

Compound Name1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine
PubChem CID135244207
Molecular FormulaC26H39N
Molecular Weight365.61 g/mol
Exact Mass365.31
IUPAC Name1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine
SMILESC=C(C1=CCC=C1)N(C)C1(CCCC)C2=C(CCC(CC)=C2)CC1CCC
InChIInChI=1S/C26H39N/c1-6-9-17-26(27(5)20(4)22-13-10-11-14-22)24(12-7-2)19-23-16-15-21(8-3)18-25(23)26/h10,13-14,18,24H,4,6-9,11-12,15-17,19H2,1-3,5H3
InChIKeyXYDHXUVDEOJIKU-UHFFFAOYSA-N
XLogP7.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.61
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine?
The IUPAC name of 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine (CID 135244207) is 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine.
What is the SMILES notation for 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine?
The canonical SMILES for 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine is C=C(C1=CCC=C1)N(C)C1(CCCC)C2=C(CCC(CC)=C2)CC1CCC.
What is the InChIKey of 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine?
The InChIKey is XYDHXUVDEOJIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N/c1-6-9-17-26(27(5)20(4)22-13-10-11-14-22)24(12-7-2)19-23-16-15-21(8-3)18-25(23)26/h10,13-14,18,24H,4,6-9,11-12,15-17,19H2,1-3,5H3.
What are the key properties of 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine?
1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine has a molecular weight of 365.61 g/mol, XLogP of 7.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-(1-cyclopenta-1,4-dien-1-ylethenyl)-6-ethyl-N-methyl-2-propyl-2,3,4,5-tetrahydroinden-1-amine is sourced from PubChem (CID 135244207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).