4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine

C11H19NO — CID 155107977

IUPAC4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=CC(N)=CCC1C(C)(C)C
InChIInChI=1S/C11H19NO/c1-11(2,3)9-6-5-8(12)7-10(9)13-4/h5,7,9H,6,12H2,1-4H3
InChIKeyCJPZKZYZGQXFAT-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.43
Rot. Bonds1

About 4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine

4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine (PubChem CID 155107977) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine
PubChem CID155107977
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine
SMILESCOC1=CC(N)=CCC1C(C)(C)C
InChIInChI=1S/C11H19NO/c1-11(2,3)9-6-5-8(12)7-10(9)13-4/h5,7,9H,6,12H2,1-4H3
InChIKeyCJPZKZYZGQXFAT-UHFFFAOYSA-N
XLogP2.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.43
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-methoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine (CID 155107977) is 4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine is COC1=CC(N)=CCC1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine?
The InChIKey is CJPZKZYZGQXFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2,3)9-6-5-8(12)7-10(9)13-4/h5,7,9H,6,12H2,1-4H3.
What are the key properties of 4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine?
4-tert-butyl-5-methoxycyclohexa-1,5-dien-1-amine has a molecular weight of 181.28 g/mol, XLogP of 2.43, 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-methoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 155107977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).