1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine

C13H18BrN — CID 130670073

IUPAC1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine
SMILESCc1ccc(N2CC(C)(C)C2)c(CBr)c1
InChIInChI=1S/C13H18BrN/c1-10-4-5-12(11(6-10)7-14)15-8-13(2,3)9-15/h4-6H,7-9H2,1-3H3
InChIKeyFRLDBAMWAQPPMH-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.74
Rot. Bonds2

About 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine

1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine (PubChem CID 130670073) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine
PubChem CID130670073
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine
SMILESCc1ccc(N2CC(C)(C)C2)c(CBr)c1
InChIInChI=1S/C13H18BrN/c1-10-4-5-12(11(6-10)7-14)15-8-13(2,3)9-15/h4-6H,7-9H2,1-3H3
InChIKeyFRLDBAMWAQPPMH-UHFFFAOYSA-N
XLogP3.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzenamine, N,N-diethyl-2-methyl-
CID 69075
N,N-diethyl-p-toluidine
CID 69177
N,N,2,4,6-Pentamethylbenzenamine
CID 139365
4-ethenyl-N,N-diethylaniline
CID 6429430
N,N,2,4-Tetramethylbenzenamine
CID 136612
N-dipropyl-p-toluidine
CID 11171516
1-p-Tolyl-azetidine
CID 14270656
4-ethenyl-N,N-dipropylaniline
CID 18400396
6-(Bromomethyl)-1-methyl-1,2,3,4-tetrahydroquinoline hydrobromide
CID 91647573
N,N-Dimethylbenzenamine, 2,4-di-t-butyl-
CID 137762
N-(2-Methylphenyl)azetidine
CID 140491
N-(2,4-Dimethylphenyl)pyrrolidine
CID 144951

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine?
The IUPAC name of 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine (CID 130670073) is 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine.
What is the SMILES notation for 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine?
The canonical SMILES for 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine is Cc1ccc(N2CC(C)(C)C2)c(CBr)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine?
The InChIKey is FRLDBAMWAQPPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-10-4-5-12(11(6-10)7-14)15-8-13(2,3)9-15/h4-6H,7-9H2,1-3H3.
What are the key properties of 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine?
1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine has a molecular weight of 268.20 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine is sourced from PubChem (CID 130670073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).