4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine

C12H19NO — CID 130414536

IUPAC4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine
SMILESCOC1=CCC(N)=CC=C1C(C)(C)C
InChIInChI=1S/C12H19NO/c1-12(2,3)10-7-5-9(13)6-8-11(10)14-4/h5,7-8H,6,13H2,1-4H3
InChIKeyAFRUFIRRRSZIOO-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.74
Rot. Bonds1

About 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine

4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine (PubChem CID 130414536) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine
PubChem CID130414536
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine
SMILESCOC1=CCC(N)=CC=C1C(C)(C)C
InChIInChI=1S/C12H19NO/c1-12(2,3)10-7-5-9(13)6-8-11(10)14-4/h5,7-8H,6,13H2,1-4H3
InChIKeyAFRUFIRRRSZIOO-UHFFFAOYSA-N
XLogP2.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine (CID 130414536) is 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine is COC1=CCC(N)=CC=C1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine?
The InChIKey is AFRUFIRRRSZIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-12(2,3)10-7-5-9(13)6-8-11(10)14-4/h5,7-8H,6,13H2,1-4H3.
What are the key properties of 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine?
4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine has a molecular weight of 193.29 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-methoxycyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 130414536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).