4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline

C24H27BrN2 — CID 142218753

IUPAC4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(=C2C=CC(N(C)C)C=C2)c2ccc(CBr)cc2)cc1
InChIInChI=1S/C24H27BrN2/c1-26(2)22-13-9-20(10-14-22)24(19-7-5-18(17-25)6-8-19)21-11-15-23(16-12-21)27(3)4/h5-16,22H,17H2,1-4H3/b24-20-
InChIKeyOKYAEGXSXHZZEI-GFMRDNFCSA-N
MW423.40 g/mol
LogP5.51
Rot. Bonds5

About 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline

4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline (PubChem CID 142218753) has the molecular formula C24H27BrN2 and a molecular weight of 423.40 g/mol. Its IUPAC name is 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline
PubChem CID142218753
Molecular FormulaC24H27BrN2
Molecular Weight423.40 g/mol
Exact Mass422.14
IUPAC Name4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(=C2C=CC(N(C)C)C=C2)c2ccc(CBr)cc2)cc1
InChIInChI=1S/C24H27BrN2/c1-26(2)22-13-9-20(10-14-22)24(19-7-5-18(17-25)6-8-19)21-11-15-23(16-12-21)27(3)4/h5-16,22H,17H2,1-4H3/b24-20-
InChIKeyOKYAEGXSXHZZEI-GFMRDNFCSA-N
XLogP5.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.40
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-(bromomethyl)phenyl]-4-(dimethylamino)benzamide
CID 114310879
4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]-[4-[4-(6-methylideneoctyl)piperazin-1-yl]phenyl]methyl]-N,N-dimethylaniline;ethane;methanethiol
CID 143831388
4-[N-[3-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]prop-1-enyl]-C-[4-(dimethylamino)phenyl]carbonimidoyl]-N,N-dimethylaniline
CID 59057576
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 3468
[1-(azaniumylmethyl)-4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-yl]methylazanium dihydroxide
CID 90471744
[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
CID 11057
zinc;[4-[bis[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;tetrachloride
CID 170839980
4-[cyclopentylidene-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 21400951
1,3-bis[4-(bromomethyl)phenyl]-1,3-dimethylurea
CID 23199604
4-[[4,4-bis(aminomethyl)cyclohexa-2,5-dien-1-ylidene]-phenylmethyl]-N,N-dimethylaniline
CID 90472468
4-(bromomethyl)-N-methyl-N-(4-methylcyclohexyl)aniline
CID 107081309
4-(6-bromohexyl)-N,N-dimethylaniline
CID 142754958

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline (CID 142218753) is 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline is CN(C)c1ccc(C(=C2C=CC(N(C)C)C=C2)c2ccc(CBr)cc2)cc1.
What is the InChIKey of 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline?
The InChIKey is OKYAEGXSXHZZEI-GFMRDNFCSA-N. The full InChI is InChI=1S/C24H27BrN2/c1-26(2)22-13-9-20(10-14-22)24(19-7-5-18(17-25)6-8-19)21-11-15-23(16-12-21)27(3)4/h5-16,22H,17H2,1-4H3/b24-20-.
What are the key properties of 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline?
4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline has a molecular weight of 423.40 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(bromomethyl)phenyl]-[4-(dimethylamino)cyclohexa-2,5-dien-1-ylidene]methyl]-N,N-dimethylaniline is sourced from PubChem (CID 142218753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).