[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol

C21H25NO — CID 145346185

IUPAC[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol
SMILESC=CC1=CC=CC(CN(CO)CC2=CC=C(C=C)C=CC2)C=C1
InChIInChI=1S/C21H25NO/c1-3-18-7-5-9-20(13-11-18)15-22(17-23)16-21-10-6-8-19(4-2)12-14-21/h3-9,11-14,20,23H,1-2,10,15-17H2
InChIKeyFSIWNALYSXXMHO-UHFFFAOYSA-N
MW307.44 g/mol
LogP4.09
Rot. Bonds7

About [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol

[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol (PubChem CID 145346185) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol.

Molecular Properties

Compound Name[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol
PubChem CID145346185
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol
SMILESC=CC1=CC=CC(CN(CO)CC2=CC=C(C=C)C=CC2)C=C1
InChIInChI=1S/C21H25NO/c1-3-18-7-5-9-20(13-11-18)15-22(17-23)16-21-10-6-8-19(4-2)12-14-21/h3-9,11-14,20,23H,1-2,10,15-17H2
InChIKeyFSIWNALYSXXMHO-UHFFFAOYSA-N
XLogP4.09
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-4-ethenylcyclohepta-1,3,5-triene
CID 145346186
2-bromo-N-[(1Z)-buta-1,3-dienyl]-N-[(4-fluorocyclohepta-2,4,6-trien-1-yl)methyl]acetamide
CID 143815672
1-N-[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl]-2-N-[(4-ethenyl-1-methylcyclohepta-2,4,6-trien-1-yl)methyl]-2-N-(2-methylpropyl)propane-1,2-diamine
CID 145346182
(E)-2-(4-propylcyclohepta-1,3,6-trien-1-yl)ethenamine
CID 170054963
(4Z,6E)-6-[4-[[ethenyl(methyl)amino]methyl]cyclohepta-1,3,6-trien-1-yl]-N,N-dimethyl-3-methylideneocta-1,4,6-trien-2-amine
CID 138716208
5-ethenyl-2H-pyrrole
CID 155698832
[4-(hydroxymethyl)cyclohepta-2,4,6-trien-1-yl]methanol
CID 144663501
1-cyclohepta-1,3,5-trien-1-yl-N,N-dimethylmethanamine
CID 142160073
6-chloro-7-ethenyl-2H-azepine
CID 175612600
N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline
CID 142111784
6-bromo-2-ethenylcyclohexa-1,3-diene
CID 143292722
(4-fluorocyclohepta-1,3,5-trien-1-yl)methanethiol
CID 142981239

Frequently Asked Questions

What is the IUPAC name of [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol?
The IUPAC name of [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol (CID 145346185) is [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol.
What is the SMILES notation for [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol?
The canonical SMILES for [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol is C=CC1=CC=CC(CN(CO)CC2=CC=C(C=C)C=CC2)C=C1.
What is the InChIKey of [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol?
The InChIKey is FSIWNALYSXXMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-3-18-7-5-9-20(13-11-18)15-22(17-23)16-21-10-6-8-19(4-2)12-14-21/h3-9,11-14,20,23H,1-2,10,15-17H2.
What are the key properties of [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol?
[(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol has a molecular weight of 307.44 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethenylcyclohepta-1,3,5-trien-1-yl)methyl-[(4-ethenylcyclohepta-2,4,6-trien-1-yl)methyl]amino]methanol is sourced from PubChem (CID 145346185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).