ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine

C21H39NO — CID 142368142

IUPACethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine
SMILESCC.CC.CCCNC1CC(OC2=CCC=CC(CCC)=C2)C1
InChIInChI=1S/C17H27NO.2C2H6/c1-3-7-14-8-5-6-9-16(11-14)19-17-12-15(13-17)18-10-4-2;2*1-2/h5,8-9,11,15,17-18H,3-4,6-7,10,12-13H2,1-2H3;2*1-2H3
InChIKeyAWCKVWNTZWCZJG-UHFFFAOYSA-N
MW321.55 g/mol
LogP6.16
Rot. Bonds7

About ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine

ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine (PubChem CID 142368142) has the molecular formula C21H39NO and a molecular weight of 321.55 g/mol. Its IUPAC name is ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine.

Molecular Properties

Compound Nameethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine
PubChem CID142368142
Molecular FormulaC21H39NO
Molecular Weight321.55 g/mol
Exact Mass321.30
IUPAC Nameethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine
SMILESCC.CC.CCCNC1CC(OC2=CCC=CC(CCC)=C2)C1
InChIInChI=1S/C17H27NO.2C2H6/c1-3-7-14-8-5-6-9-16(11-14)19-17-12-15(13-17)18-10-4-2;2*1-2/h5,8-9,11,15,17-18H,3-4,6-7,10,12-13H2,1-2H3;2*1-2H3
InChIKeyAWCKVWNTZWCZJG-UHFFFAOYSA-N
XLogP6.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine?
The IUPAC name of ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine (CID 142368142) is ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine.
What is the SMILES notation for ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine?
The canonical SMILES for ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine is CC.CC.CCCNC1CC(OC2=CCC=CC(CCC)=C2)C1.
What is the InChIKey of ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine?
The InChIKey is AWCKVWNTZWCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.2C2H6/c1-3-7-14-8-5-6-9-16(11-14)19-17-12-15(13-17)18-10-4-2;2*1-2/h5,8-9,11,15,17-18H,3-4,6-7,10,12-13H2,1-2H3;2*1-2H3.
What are the key properties of ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine?
ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine has a molecular weight of 321.55 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-propyl-3-(6-propylcyclohepta-1,4,6-trien-1-yl)oxycyclobutan-1-amine is sourced from PubChem (CID 142368142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).