ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine

C12H21NO — CID 142474982

IUPACethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCC.CNC1=CCC(C)=CC=C1OC
InChIInChI=1S/C10H15NO.C2H6/c1-8-4-6-9(11-2)10(12-3)7-5-8;1-2/h5-7,11H,4H2,1-3H3;1-2H3
InChIKeySLAXSDJWTNLCOU-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.00
Rot. Bonds2

About ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine

ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine (PubChem CID 142474982) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Nameethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine
PubChem CID142474982
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Nameethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCC.CNC1=CCC(C)=CC=C1OC
InChIInChI=1S/C10H15NO.C2H6/c1-8-4-6-9(11-2)10(12-3)7-5-8;1-2/h5-7,11H,4H2,1-3H3;1-2H3
InChIKeySLAXSDJWTNLCOU-UHFFFAOYSA-N
XLogP3.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine (CID 142474982) is ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine is CC.CNC1=CCC(C)=CC=C1OC.
What is the InChIKey of ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is SLAXSDJWTNLCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO.C2H6/c1-8-4-6-9(11-2)10(12-3)7-5-8;1-2/h5-7,11H,4H2,1-3H3;1-2H3.
What are the key properties of ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine?
ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 195.31 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methoxy-N,4-dimethylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 142474982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).