3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one

C21H21BrN2O — CID 21205174

IUPAC3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2/N=C\c2ccc(Br)cc2)C1
InChIInChI=1S/C21H21BrN2O/c1-21(2)12-17(11-18(25)13-21)24-20-6-4-3-5-19(20)23-14-15-7-9-16(22)10-8-15/h3-11,14,24H,12-13H2,1-2H3/b23-14-
InChIKeyRHQZUBDQGUFMOY-UCQKPKSFSA-N
MW397.32 g/mol
LogP5.88
Rot. Bonds4

About 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one

3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 21205174) has the molecular formula C21H21BrN2O and a molecular weight of 397.32 g/mol. Its IUPAC name is 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID21205174
Molecular FormulaC21H21BrN2O
Molecular Weight397.32 g/mol
Exact Mass396.08
IUPAC Name3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(Nc2ccccc2/N=C\c2ccc(Br)cc2)C1
InChIInChI=1S/C21H21BrN2O/c1-21(2)12-17(11-18(25)13-21)24-20-6-4-3-5-19(20)23-14-15-7-9-16(22)10-8-15/h3-11,14,24H,12-13H2,1-2H3/b23-14-
InChIKeyRHQZUBDQGUFMOY-UCQKPKSFSA-N
XLogP5.88
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one (CID 21205174) is 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(Nc2ccccc2/N=C\c2ccc(Br)cc2)C1.
What is the InChIKey of 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is RHQZUBDQGUFMOY-UCQKPKSFSA-N. The full InChI is InChI=1S/C21H21BrN2O/c1-21(2)12-17(11-18(25)13-21)24-20-6-4-3-5-19(20)23-14-15-7-9-16(22)10-8-15/h3-11,14,24H,12-13H2,1-2H3/b23-14-.
What are the key properties of 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one?
3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 397.32 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-bromophenyl)methylideneamino]anilino]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 21205174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).