6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine

C8H12ClNO — CID 19882831

IUPAC6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine
SMILESCOC1=CC(N)C(C)(Cl)C=C1
InChIInChI=1S/C8H12ClNO/c1-8(9)4-3-6(11-2)5-7(8)10/h3-5,7H,10H2,1-2H3
InChIKeyCPFNQSIXLXTWAL-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.41
Rot. Bonds1

About 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine

6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine (PubChem CID 19882831) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine
PubChem CID19882831
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine
SMILESCOC1=CC(N)C(C)(Cl)C=C1
InChIInChI=1S/C8H12ClNO/c1-8(9)4-3-6(11-2)5-7(8)10/h3-5,7H,10H2,1-2H3
InChIKeyCPFNQSIXLXTWAL-UHFFFAOYSA-N
XLogP1.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine (CID 19882831) is 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine is COC1=CC(N)C(C)(Cl)C=C1.
What is the InChIKey of 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine?
The InChIKey is CPFNQSIXLXTWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-8(9)4-3-6(11-2)5-7(8)10/h3-5,7H,10H2,1-2H3.
What are the key properties of 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine?
6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine has a molecular weight of 173.64 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-methoxy-6-methylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 19882831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).