3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine

C18H20ClN — CID 106870811

IUPAC3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine
SMILESCc1ccc(CC2(Cc3ccccc3)CNC2)c(Cl)c1
InChIInChI=1S/C18H20ClN/c1-14-7-8-16(17(19)9-14)11-18(12-20-13-18)10-15-5-3-2-4-6-15/h2-9,20H,10-13H2,1H3
InChIKeyVWWWFEGFPIECST-UHFFFAOYSA-N
MW285.82 g/mol
LogP4.02
Rot. Bonds4

About 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine

3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine (PubChem CID 106870811) has the molecular formula C18H20ClN and a molecular weight of 285.82 g/mol. Its IUPAC name is 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine.

Molecular Properties

Compound Name3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine
PubChem CID106870811
Molecular FormulaC18H20ClN
Molecular Weight285.82 g/mol
Exact Mass285.13
IUPAC Name3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine
SMILESCc1ccc(CC2(Cc3ccccc3)CNC2)c(Cl)c1
InChIInChI=1S/C18H20ClN/c1-14-7-8-16(17(19)9-14)11-18(12-20-13-18)10-15-5-3-2-4-6-15/h2-9,20H,10-13H2,1H3
InChIKeyVWWWFEGFPIECST-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-3-[(3,4-dichlorophenyl)methyl]azetidine
CID 79451201
3-benzyl-3-[(4-chlorophenyl)methyl]azetidine
CID 79451717
[1-[(2-chloro-4-methylphenyl)methyl]cyclopentyl]methanol
CID 106870584
3-benzyl-3-[(2-chloro-3-fluorophenyl)methyl]azetidine
CID 115984672
[3-[(2-chloro-4-methylphenyl)methyl]oxolan-3-yl]methanol
CID 106870599
1-[(2-chloro-4-methylphenyl)methyl]-2,2-dimethylpiperazine
CID 106864175
3-benzyl-3-[(3-bromo-5-fluorophenyl)methyl]azetidine
CID 79711007
3-benzyl-3-butylazetidine
CID 79451820
3-benzyl-3-(4-methylphenyl)azetidine
CID 79452492
3-benzyl-3-[(2,6-difluorophenyl)methyl]azetidine
CID 114935042
1-[(2-chloro-4-methylphenyl)methyl]cyclobutan-1-amine
CID 106870484
1-[(2-chloro-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 106865439

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine?
The IUPAC name of 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine (CID 106870811) is 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine.
What is the SMILES notation for 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine?
The canonical SMILES for 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine is Cc1ccc(CC2(Cc3ccccc3)CNC2)c(Cl)c1.
What is the InChIKey of 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine?
The InChIKey is VWWWFEGFPIECST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN/c1-14-7-8-16(17(19)9-14)11-18(12-20-13-18)10-15-5-3-2-4-6-15/h2-9,20H,10-13H2,1H3.
What are the key properties of 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine?
3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine has a molecular weight of 285.82 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[(2-chloro-4-methylphenyl)methyl]azetidine is sourced from PubChem (CID 106870811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).