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

C10H17NO — CID 118245185

IUPAC1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine
SMILESCO[13C]1=[13CH][13CH2][13CH](CC(C)N)[13CH]=[13CH]1
InChIInChI=1S/C10H17NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5-6,8-9H,4,7,11H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
InChIKeyLFMKCCQDWRNEIH-MSQIWANRSA-N
MW173.21 g/mol
LogP1.83
Rot. Bonds3

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

1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine (PubChem CID 118245185) has the molecular formula C10H17NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine
PubChem CID118245185
Molecular FormulaC10H17NO
Molecular Weight173.21 g/mol
Exact Mass173.15
IUPAC Name1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine
SMILESCO[13C]1=[13CH][13CH2][13CH](CC(C)N)[13CH]=[13CH]1
InChIInChI=1S/C10H17NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5-6,8-9H,4,7,11H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1
InChIKeyLFMKCCQDWRNEIH-MSQIWANRSA-N
XLogP1.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.83
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)propan-2-amine?
The IUPAC name of 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine (CID 118245185) is 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine.
What is the SMILES notation for 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine?
The canonical SMILES for 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine is CO[13C]1=[13CH][13CH2][13CH](CC(C)N)[13CH]=[13CH]1.
What is the InChIKey of 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine?
The InChIKey is LFMKCCQDWRNEIH-MSQIWANRSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(11)7-9-3-5-10(12-2)6-4-9/h3,5-6,8-9H,4,7,11H2,1-2H3/i3+1,4+1,5+1,6+1,9+1,10+1.
What are the key properties of 1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine?
1-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-2,4-dien-1-yl)propan-2-amine has a molecular weight of 173.21 g/mol, XLogP of 1.83, 3 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)propan-2-amine is sourced from PubChem (CID 118245185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).