ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene

C17H29N — CID 153392432

IUPACethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene
SMILESC=C(C)C1=CC=C(C)CC=C1.CC.CC1CNC1
InChIInChI=1S/C11H14.C4H9N.C2H6/c1-9(2)11-6-4-5-10(3)7-8-11;1-4-2-5-3-4;1-2/h4,6-8H,1,5H2,2-3H3;4-5H,2-3H2,1H3;1-2H3
InChIKeyOHNPVWBJEJOOLU-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.65
Rot. Bonds1

About ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene

ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene (PubChem CID 153392432) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene
PubChem CID153392432
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Nameethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene
SMILESC=C(C)C1=CC=C(C)CC=C1.CC.CC1CNC1
InChIInChI=1S/C11H14.C4H9N.C2H6/c1-9(2)11-6-4-5-10(3)7-8-11;1-4-2-5-3-4;1-2/h4,6-8H,1,5H2,2-3H3;4-5H,2-3H2,1H3;1-2H3
InChIKeyOHNPVWBJEJOOLU-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanone
CID 142851451
1-(4-methylcyclohepta-1,3,6-trien-1-yl)ethanol
CID 153384449
ethane;3-methylazetidine
CID 90730870
4-bromo-1-methylcyclohepta-1,3,5-triene;ethane
CID 145346166
1,6-dimethyl-3-prop-1-en-2-ylcyclohexa-1,3-diene;ethane
CID 156650875
4-methoxy-1-methylcyclohepta-1,3,5-triene
CID 91084913
ethane;(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
CID 142137416
2,4-dimethyl-1-(4-methylcyclohepta-1,3,6-trien-1-yl)piperazine;ethane;prop-1-ene
CID 142106531
4-cyclohepta-1,4,6-trien-1-ylsulfanyl-1-methylcyclohepta-1,3,5-triene
CID 142206715
1-methyl-4-(4-methylphenyl)cyclohepta-1,3,5-triene
CID 123336258
1-methyl-2-(2-methylprop-2-enyl)cyclopenta-1,3-diene
CID 54440744
(3Z,5E)-N-methyl-5-(4-methylcyclohepta-1,3,6-trien-1-yl)octa-3,5-dienamide
CID 142137417

Frequently Asked Questions

What is the IUPAC name of ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene?
The IUPAC name of ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene (CID 153392432) is ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene.
What is the SMILES notation for ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene?
The canonical SMILES for ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene is C=C(C)C1=CC=C(C)CC=C1.CC.CC1CNC1.
What is the InChIKey of ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene?
The InChIKey is OHNPVWBJEJOOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14.C4H9N.C2H6/c1-9(2)11-6-4-5-10(3)7-8-11;1-4-2-5-3-4;1-2/h4,6-8H,1,5H2,2-3H3;4-5H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene?
ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene has a molecular weight of 247.43 g/mol, XLogP of 4.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylazetidine;1-methyl-4-prop-1-en-2-ylcyclohepta-1,3,5-triene is sourced from PubChem (CID 153392432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).