1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine

C11H19NO — CID 118245174

IUPAC1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine
SMILESCNC(C)C[13CH]1[13CH]=[13CH][13C](OC)=[13CH][13CH2]1
InChIInChI=1S/C11H19NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4,6-7,9-10,12H,5,8H2,1-3H3/i4+1,5+1,6+1,7+1,10+1,11+1
InChIKeyXHTCXJAWNOOUKG-VSDRCFRXSA-N
MW187.23 g/mol
LogP2.09
Rot. Bonds4

About 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine

1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine (PubChem CID 118245174) has the molecular formula C11H19NO and a molecular weight of 187.23 g/mol. Its IUPAC name is 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine.

Molecular Properties

Compound Name1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine
PubChem CID118245174
Molecular FormulaC11H19NO
Molecular Weight187.23 g/mol
Exact Mass187.17
IUPAC Name1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine
SMILESCNC(C)C[13CH]1[13CH]=[13CH][13C](OC)=[13CH][13CH2]1
InChIInChI=1S/C11H19NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4,6-7,9-10,12H,5,8H2,1-3H3/i4+1,5+1,6+1,7+1,10+1,11+1
InChIKeyXHTCXJAWNOOUKG-VSDRCFRXSA-N
XLogP2.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine?
The IUPAC name of 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine (CID 118245174) is 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine.
What is the SMILES notation for 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine?
The canonical SMILES for 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine is CNC(C)C[13CH]1[13CH]=[13CH][13C](OC)=[13CH][13CH2]1.
What is the InChIKey of 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine?
The InChIKey is XHTCXJAWNOOUKG-VSDRCFRXSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(12-2)8-10-4-6-11(13-3)7-5-10/h4,6-7,9-10,12H,5,8H2,1-3H3/i4+1,5+1,6+1,7+1,10+1,11+1.
What are the key properties of 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine?
1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine has a molecular weight of 187.23 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)-N-methylpropan-2-amine is sourced from PubChem (CID 118245174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).