1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine

C12H21NO — CID 19918604

IUPAC1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine
SMILESCC(N)C1=CCC(OC(C)(C)C)=CC1
InChIInChI=1S/C12H21NO/c1-9(13)10-5-7-11(8-6-10)14-12(2,3)4/h5,8-9H,6-7,13H2,1-4H3
InChIKeyLJNLDOURJYRSNF-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.75
Rot. Bonds2

About 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine

1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine (PubChem CID 19918604) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine
PubChem CID19918604
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine
SMILESCC(N)C1=CCC(OC(C)(C)C)=CC1
InChIInChI=1S/C12H21NO/c1-9(13)10-5-7-11(8-6-10)14-12(2,3)4/h5,8-9H,6-7,13H2,1-4H3
InChIKeyLJNLDOURJYRSNF-UHFFFAOYSA-N
XLogP2.75
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine (CID 19918604) is 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine is CC(N)C1=CCC(OC(C)(C)C)=CC1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine?
The InChIKey is LJNLDOURJYRSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(13)10-5-7-11(8-6-10)14-12(2,3)4/h5,8-9H,6-7,13H2,1-4H3.
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine?
1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine has a molecular weight of 195.31 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-dien-1-yl]ethanamine is sourced from PubChem (CID 19918604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).