1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine

C21H35N — CID 23295316

IUPAC1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine
SMILESCC(C1=CCC(C2CCCCC2)=C1C1CCCCC1)N(C)C
InChIInChI=1S/C21H35N/c1-16(22(2)3)19-14-15-20(17-10-6-4-7-11-17)21(19)18-12-8-5-9-13-18/h14,16-18H,4-13,15H2,1-3H3
InChIKeyYPRQODRDOGUNDP-UHFFFAOYSA-N
MW301.52 g/mol
LogP5.72
Rot. Bonds4

About 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine

1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine (PubChem CID 23295316) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine
PubChem CID23295316
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC Name1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine
SMILESCC(C1=CCC(C2CCCCC2)=C1C1CCCCC1)N(C)C
InChIInChI=1S/C21H35N/c1-16(22(2)3)19-14-15-20(17-10-6-4-7-11-17)21(19)18-12-8-5-9-13-18/h14,16-18H,4-13,15H2,1-3H3
InChIKeyYPRQODRDOGUNDP-UHFFFAOYSA-N
XLogP5.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine?
The IUPAC name of 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine (CID 23295316) is 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine?
The canonical SMILES for 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine is CC(C1=CCC(C2CCCCC2)=C1C1CCCCC1)N(C)C.
What is the InChIKey of 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine?
The InChIKey is YPRQODRDOGUNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-16(22(2)3)19-14-15-20(17-10-6-4-7-11-17)21(19)18-12-8-5-9-13-18/h14,16-18H,4-13,15H2,1-3H3.
What are the key properties of 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine?
1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine has a molecular weight of 301.52 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dicyclohexylcyclopenta-1,4-dien-1-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 23295316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).