ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine

C16H29N — CID 145030276

IUPACethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine
SMILESC=CC1=CCC(CC)=CC=C1NC.CC.CC
InChIInChI=1S/C12H17N.2C2H6/c1-4-10-6-8-11(5-2)12(13-3)9-7-10;2*1-2/h5,7-9,13H,2,4,6H2,1,3H3;2*1-2H3
InChIKeyZPRQASJHEJUOFU-UHFFFAOYSA-N
MW235.41 g/mol
LogP4.99
Rot. Bonds3

About ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine

ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 145030276) has the molecular formula C16H29N and a molecular weight of 235.41 g/mol. Its IUPAC name is ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound Nameethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine
PubChem CID145030276
Molecular FormulaC16H29N
Molecular Weight235.41 g/mol
Exact Mass235.23
IUPAC Nameethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine
SMILESC=CC1=CCC(CC)=CC=C1NC.CC.CC
InChIInChI=1S/C12H17N.2C2H6/c1-4-10-6-8-11(5-2)12(13-3)9-7-10;2*1-2/h5,7-9,13H,2,4,6H2,1,3H3;2*1-2H3
InChIKeyZPRQASJHEJUOFU-UHFFFAOYSA-N
XLogP4.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.41
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine?
The IUPAC name of ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine (CID 145030276) is ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine is C=CC1=CCC(CC)=CC=C1NC.CC.CC.
What is the InChIKey of ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine?
The InChIKey is ZPRQASJHEJUOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.2C2H6/c1-4-10-6-8-11(5-2)12(13-3)9-7-10;2*1-2/h5,7-9,13H,2,4,6H2,1,3H3;2*1-2H3.
What are the key properties of ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine?
ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 235.41 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-ethenyl-4-ethyl-N-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 145030276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).