N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane

C14H25NO2 — CID 142878219

IUPACN-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane
SMILESCC.CCNCC1=CC(OC)=CC(OC)=CC1
InChIInChI=1S/C12H19NO2.C2H6/c1-4-13-9-10-5-6-11(14-2)8-12(7-10)15-3;1-2/h6-8,13H,4-5,9H2,1-3H3;1-2H3
InChIKeyVMBOELRCJOZRGA-UHFFFAOYSA-N
MW239.36 g/mol
LogP3.01
Rot. Bonds5

About N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane

N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane (PubChem CID 142878219) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane.

Molecular Properties

Compound NameN-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane
PubChem CID142878219
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC NameN-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane
SMILESCC.CCNCC1=CC(OC)=CC(OC)=CC1
InChIInChI=1S/C12H19NO2.C2H6/c1-4-13-9-10-5-6-11(14-2)8-12(7-10)15-3;1-2/h6-8,13H,4-5,9H2,1-3H3;1-2H3
InChIKeyVMBOELRCJOZRGA-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane?
The IUPAC name of N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane (CID 142878219) is N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane.
What is the SMILES notation for N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane?
The canonical SMILES for N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane is CC.CCNCC1=CC(OC)=CC(OC)=CC1.
What is the InChIKey of N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane?
The InChIKey is VMBOELRCJOZRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.C2H6/c1-4-13-9-10-5-6-11(14-2)8-12(7-10)15-3;1-2/h6-8,13H,4-5,9H2,1-3H3;1-2H3.
What are the key properties of N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane?
N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane has a molecular weight of 239.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxycyclohepta-1,3,5-trien-1-yl)methyl]ethanamine;ethane is sourced from PubChem (CID 142878219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).