6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride

C12H22ClNO — CID 67053082

IUPAC6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCCOC1(C)C=CC(C(C)C)=CC1N.Cl
InChIInChI=1S/C12H21NO.ClH/c1-5-14-12(4)7-6-10(9(2)3)8-11(12)13;/h6-9,11H,5,13H2,1-4H3;1H
InChIKeyPTBRPFAPIMCSEE-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.68
Rot. Bonds3

About 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride

6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride (PubChem CID 67053082) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride
PubChem CID67053082
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCCOC1(C)C=CC(C(C)C)=CC1N.Cl
InChIInChI=1S/C12H21NO.ClH/c1-5-14-12(4)7-6-10(9(2)3)8-11(12)13;/h6-9,11H,5,13H2,1-4H3;1H
InChIKeyPTBRPFAPIMCSEE-UHFFFAOYSA-N
XLogP2.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride?
The IUPAC name of 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride (CID 67053082) is 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride.
What is the SMILES notation for 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride?
The canonical SMILES for 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride is CCOC1(C)C=CC(C(C)C)=CC1N.Cl.
What is the InChIKey of 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride?
The InChIKey is PTBRPFAPIMCSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.ClH/c1-5-14-12(4)7-6-10(9(2)3)8-11(12)13;/h6-9,11H,5,13H2,1-4H3;1H.
What are the key properties of 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride?
6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride has a molecular weight of 231.77 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-methyl-3-propan-2-ylcyclohexa-2,4-dien-1-amine;hydrochloride is sourced from PubChem (CID 67053082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).