2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol

C20H21NO — CID 57376953

IUPAC2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
SMILESCN(C)CCC=C1c2ccccc2C=Cc2ccc(O)cc21
InChIInChI=1S/C20H21NO/c1-21(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(22)14-20(16)19/h3-4,6-12,14,22H,5,13H2,1-2H3
InChIKeyUHLPYBQGKLHIFK-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.26
Rot. Bonds3

About 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol

2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol (PubChem CID 57376953) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
PubChem CID57376953
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol
SMILESCN(C)CCC=C1c2ccccc2C=Cc2ccc(O)cc21
InChIInChI=1S/C20H21NO/c1-21(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(22)14-20(16)19/h3-4,6-12,14,22H,5,13H2,1-2H3
InChIKeyUHLPYBQGKLHIFK-UHFFFAOYSA-N
XLogP4.26
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol?
The IUPAC name of 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol (CID 57376953) is 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol.
What is the SMILES notation for 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol?
The canonical SMILES for 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol is CN(C)CCC=C1c2ccccc2C=Cc2ccc(O)cc21.
What is the InChIKey of 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol?
The InChIKey is UHLPYBQGKLHIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-21(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(22)14-20(16)19/h3-4,6-12,14,22H,5,13H2,1-2H3.
What are the key properties of 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol?
2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol has a molecular weight of 291.39 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-5-ol is sourced from PubChem (CID 57376953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).