2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol

C20H35NO2 — CID 138519690

IUPAC2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol
SMILESCOC1C=CC(N(CCO)CCC(C)CCC=C(C)C)=CC1C
InChIInChI=1S/C20H35NO2/c1-16(2)7-6-8-17(3)11-12-21(13-14-22)19-9-10-20(23-5)18(4)15-19/h7,9-10,15,17-18,20,22H,6,8,11-14H2,1-5H3
InChIKeyPBEFZBPHLNHMPV-UHFFFAOYSA-N
MW321.51 g/mol
LogP4.16
Rot. Bonds10

About 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol

2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol (PubChem CID 138519690) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol.

Molecular Properties

Compound Name2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol
PubChem CID138519690
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Name2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol
SMILESCOC1C=CC(N(CCO)CCC(C)CCC=C(C)C)=CC1C
InChIInChI=1S/C20H35NO2/c1-16(2)7-6-8-17(3)11-12-21(13-14-22)19-9-10-20(23-5)18(4)15-19/h7,9-10,15,17-18,20,22H,6,8,11-14H2,1-5H3
InChIKeyPBEFZBPHLNHMPV-UHFFFAOYSA-N
XLogP4.16
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol?
The IUPAC name of 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol (CID 138519690) is 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol.
What is the SMILES notation for 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol?
The canonical SMILES for 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol is COC1C=CC(N(CCO)CCC(C)CCC=C(C)C)=CC1C.
What is the InChIKey of 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol?
The InChIKey is PBEFZBPHLNHMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO2/c1-16(2)7-6-8-17(3)11-12-21(13-14-22)19-9-10-20(23-5)18(4)15-19/h7,9-10,15,17-18,20,22H,6,8,11-14H2,1-5H3.
What are the key properties of 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol?
2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol has a molecular weight of 321.51 g/mol, XLogP of 4.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,7-dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol is sourced from PubChem (CID 138519690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).