ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine

C14H25NO — CID 156853185

IUPACethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
SMILESCC.CCC1(C)C=CC=C(NC)C(OC)=C1
InChIInChI=1S/C12H19NO.C2H6/c1-5-12(2)8-6-7-10(13-3)11(9-12)14-4;1-2/h6-9,13H,5H2,1-4H3;1-2H3
InChIKeySPJYQGAYTNOMKH-UHFFFAOYSA-N
MW223.36 g/mol
LogP3.63
Rot. Bonds3

About ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine

ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine (PubChem CID 156853185) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Nameethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
PubChem CID156853185
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Nameethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine
SMILESCC.CCC1(C)C=CC=C(NC)C(OC)=C1
InChIInChI=1S/C12H19NO.C2H6/c1-5-12(2)8-6-7-10(13-3)11(9-12)14-4;1-2/h6-9,13H,5H2,1-4H3;1-2H3
InChIKeySPJYQGAYTNOMKH-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine (CID 156853185) is ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine is CC.CCC1(C)C=CC=C(NC)C(OC)=C1.
What is the InChIKey of ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is SPJYQGAYTNOMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO.C2H6/c1-5-12(2)8-6-7-10(13-3)11(9-12)14-4;1-2/h6-9,13H,5H2,1-4H3;1-2H3.
What are the key properties of ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine?
ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 223.36 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-7-methoxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 156853185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).