1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine

C13H18BrN — CID 164653820

IUPAC1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine
SMILESCCC1CN(Cc2cc(Br)ccc2C)C1
InChIInChI=1S/C13H18BrN/c1-3-11-7-15(8-11)9-12-6-13(14)5-4-10(12)2/h4-6,11H,3,7-9H2,1-2H3
InChIKeyRKTGVFIRLIFNEY-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.60
Rot. Bonds3

About 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine

1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine (PubChem CID 164653820) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine.

Molecular Properties

Compound Name1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine
PubChem CID164653820
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine
SMILESCCC1CN(Cc2cc(Br)ccc2C)C1
InChIInChI=1S/C13H18BrN/c1-3-11-7-15(8-11)9-12-6-13(14)5-4-10(12)2/h4-6,11H,3,7-9H2,1-2H3
InChIKeyRKTGVFIRLIFNEY-UHFFFAOYSA-N
XLogP3.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine 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

1-[(5-bromo-2-methylphenyl)methyl]azetidin-3-amine
CID 131049147
1-[(5-bromo-2-methylphenyl)methyl]-3-methoxypyrrolidine
CID 172647857
1-[(5-bromo-2-methoxyphenyl)methyl]-4-ethylpiperidine
CID 63456658
4-bromo-2-(cyclohexylmethyl)-1-methylbenzene
CID 126628314
1-[(5-bromo-2-hydroxyphenyl)methyl]azetidin-3-ol
CID 121200307
3-(2-bromoethyl)-1-[(2,5-dimethylphenyl)methyl]pyrrolidine
CID 114800338
1-[(5-bromo-2-methylphenyl)methyl]-2-methylpiperazine
CID 83558611
1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-amine
CID 65245079
1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpiperazine
CID 63863135
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691732
(5-bromo-2-methylphenyl)methanamine;hydrochloride
CID 75481848
5-bromo-2-[(4-ethylazepan-1-yl)methyl]aniline
CID 79713595

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine?
The IUPAC name of 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine (CID 164653820) is 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine.
What is the SMILES notation for 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine?
The canonical SMILES for 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine is CCC1CN(Cc2cc(Br)ccc2C)C1.
What is the InChIKey of 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine?
The InChIKey is RKTGVFIRLIFNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-3-11-7-15(8-11)9-12-6-13(14)5-4-10(12)2/h4-6,11H,3,7-9H2,1-2H3.
What are the key properties of 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine?
1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine has a molecular weight of 268.20 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methylphenyl)methyl]-3-ethylazetidine is sourced from PubChem (CID 164653820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).