2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol

C21H37NO — CID 135301819

IUPAC2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol
SMILESC=CC1C=CC(CN(CCO)CC(C)CCC(CC)CC)=CC1
InChIInChI=1S/C21H37NO/c1-5-19(6-2)9-8-18(4)16-22(14-15-23)17-21-12-10-20(7-3)11-13-21/h7,10,12-13,18-20,23H,3,5-6,8-9,11,14-17H2,1-2,4H3
InChIKeyBYSWCWVFMSGVNG-UHFFFAOYSA-N
MW319.53 g/mol
LogP4.82
Rot. Bonds12

About 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol

2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol (PubChem CID 135301819) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol
PubChem CID135301819
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol
SMILESC=CC1C=CC(CN(CCO)CC(C)CCC(CC)CC)=CC1
InChIInChI=1S/C21H37NO/c1-5-19(6-2)9-8-18(4)16-22(14-15-23)17-21-12-10-20(7-3)11-13-21/h7,10,12-13,18-20,23H,3,5-6,8-9,11,14-17H2,1-2,4H3
InChIKeyBYSWCWVFMSGVNG-UHFFFAOYSA-N
XLogP4.82
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol?
The IUPAC name of 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol (CID 135301819) is 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol.
What is the SMILES notation for 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol?
The canonical SMILES for 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol is C=CC1C=CC(CN(CCO)CC(C)CCC(CC)CC)=CC1.
What is the InChIKey of 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol?
The InChIKey is BYSWCWVFMSGVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO/c1-5-19(6-2)9-8-18(4)16-22(14-15-23)17-21-12-10-20(7-3)11-13-21/h7,10,12-13,18-20,23H,3,5-6,8-9,11,14-17H2,1-2,4H3.
What are the key properties of 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol?
2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol has a molecular weight of 319.53 g/mol, XLogP of 4.82, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylcyclohexa-1,5-dien-1-yl)methyl-(5-ethyl-2-methylheptyl)amino]ethanol is sourced from PubChem (CID 135301819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).