4-bromo-4-methylcyclohexa-1,5-dien-1-amine

C7H10BrN — CID 89146794

IUPAC4-bromo-4-methylcyclohexa-1,5-dien-1-amine
SMILESCC1(Br)C=CC(N)=CC1
InChIInChI=1S/C7H10BrN/c1-7(8)4-2-6(9)3-5-7/h2-4H,5,9H2,1H3
InChIKeyUSKWWYGZYHKFEZ-UHFFFAOYSA-N
MW188.07 g/mol
LogP1.94
Rot. Bonds

About 4-bromo-4-methylcyclohexa-1,5-dien-1-amine

4-bromo-4-methylcyclohexa-1,5-dien-1-amine (PubChem CID 89146794) has the molecular formula C7H10BrN and a molecular weight of 188.07 g/mol. Its IUPAC name is 4-bromo-4-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name4-bromo-4-methylcyclohexa-1,5-dien-1-amine
PubChem CID89146794
Molecular FormulaC7H10BrN
Molecular Weight188.07 g/mol
Exact Mass187.00
IUPAC Name4-bromo-4-methylcyclohexa-1,5-dien-1-amine
SMILESCC1(Br)C=CC(N)=CC1
InChIInChI=1S/C7H10BrN/c1-7(8)4-2-6(9)3-5-7/h2-4H,5,9H2,1H3
InChIKeyUSKWWYGZYHKFEZ-UHFFFAOYSA-N
XLogP1.94
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.07
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-bromo-4-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of 4-bromo-4-methylcyclohexa-1,5-dien-1-amine (CID 89146794) is 4-bromo-4-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 4-bromo-4-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for 4-bromo-4-methylcyclohexa-1,5-dien-1-amine is CC1(Br)C=CC(N)=CC1.
What is the InChIKey of 4-bromo-4-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is USKWWYGZYHKFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN/c1-7(8)4-2-6(9)3-5-7/h2-4H,5,9H2,1H3.
What are the key properties of 4-bromo-4-methylcyclohexa-1,5-dien-1-amine?
4-bromo-4-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 188.07 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 89146794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).