2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane

C23H37NO — CID 167452670

IUPAC2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane
SMILESC1=CCC=C(Cc2ccccc2)C=C1.CC.CCN(CC)CCOC
InChIInChI=1S/C14H14.C7H17NO.C2H6/c1-2-5-9-13(8-4-1)12-14-10-6-3-7-11-14;1-4-8(5-2)6-7-9-3;1-2/h1-4,6-11H,5,12H2;4-7H2,1-3H3;1-2H3
InChIKeyMKTZWLUYRZDWBT-UHFFFAOYSA-N
MW343.56 g/mol
LogP5.67
Rot. Bonds7

About 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane

2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane (PubChem CID 167452670) has the molecular formula C23H37NO and a molecular weight of 343.56 g/mol. Its IUPAC name is 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane.

Molecular Properties

Compound Name2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane
PubChem CID167452670
Molecular FormulaC23H37NO
Molecular Weight343.56 g/mol
Exact Mass343.29
IUPAC Name2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane
SMILESC1=CCC=C(Cc2ccccc2)C=C1.CC.CCN(CC)CCOC
InChIInChI=1S/C14H14.C7H17NO.C2H6/c1-2-5-9-13(8-4-1)12-14-10-6-3-7-11-14;1-4-8(5-2)6-7-9-3;1-2/h1-4,6-11H,5,12H2;4-7H2,1-3H3;1-2H3
InChIKeyMKTZWLUYRZDWBT-UHFFFAOYSA-N
XLogP5.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane?
The IUPAC name of 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane (CID 167452670) is 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane.
What is the SMILES notation for 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane?
The canonical SMILES for 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane is C1=CCC=C(Cc2ccccc2)C=C1.CC.CCN(CC)CCOC.
What is the InChIKey of 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane?
The InChIKey is MKTZWLUYRZDWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14.C7H17NO.C2H6/c1-2-5-9-13(8-4-1)12-14-10-6-3-7-11-14;1-4-8(5-2)6-7-9-3;1-2/h1-4,6-11H,5,12H2;4-7H2,1-3H3;1-2H3.
What are the key properties of 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane?
2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane has a molecular weight of 343.56 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylcyclohepta-1,3,5-triene;N,N-diethyl-2-methoxyethanamine;ethane is sourced from PubChem (CID 167452670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).