(2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine

C18H20ClN — CID 53344124

IUPAC(2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine
SMILESC[C@H]1[C@H](c2ccccc2)[C@@H](CCl)N1Cc1ccccc1
InChIInChI=1S/C18H20ClN/c1-14-18(16-10-6-3-7-11-16)17(12-19)20(14)13-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18+/m0/s1
InChIKeyLRKUMAALFUONQB-BMGDILEWSA-N
MW285.82 g/mol
LogP4.28
Rot. Bonds4

About (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine

(2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine (PubChem CID 53344124) has the molecular formula C18H20ClN and a molecular weight of 285.82 g/mol. Its IUPAC name is (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine.

Molecular Properties

Compound Name(2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine
PubChem CID53344124
Molecular FormulaC18H20ClN
Molecular Weight285.82 g/mol
Exact Mass285.13
IUPAC Name(2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine
SMILESC[C@H]1[C@H](c2ccccc2)[C@@H](CCl)N1Cc1ccccc1
InChIInChI=1S/C18H20ClN/c1-14-18(16-10-6-3-7-11-16)17(12-19)20(14)13-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18+/m0/s1
InChIKeyLRKUMAALFUONQB-BMGDILEWSA-N
XLogP4.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[(2R,3R,4S)-1-benzyl-4-methyl-3-phenylazetidin-2-yl]ethanamine
CID 101367368
(2R,3R)-1-benzyl-2-(chloromethyl)-3-phenylazetidine
CID 101250941
1-benzyl-3,5-dimethyl-4-phenylpiperidine
CID 141122584
(2S,6S)-1-benzyl-2,6-dimethyl-4-phenylpiperidine
CID 10039279
(2R,3S,5S)-4-benzyl-2,3-dimethyl-5-phenylmorpholine
CID 140974143
1-benzyl-3-methyl-4-phenylpyrrolidine
CID 3522572
(3aR,4R,6S,6aS)-5-benzyl-2,2,4,6-tetramethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole
CID 10869050
(4S)-1-benzyl-3-methyl-4-phenylpyrrolidine
CID 71104653
1-(1-benzyl-4-phenylazetidin-2-yl)-N-methylmethanamine
CID 155208326
(1-benzyl-3-methylaziridin-2-yl)methyl 2-methylprop-2-enoate
CID 59256264
(1S)-2-benzyl-3-methyl-2-azabicyclo[2.2.1]hept-5-ene
CID 118951753
(2S,3S,5S,6R)-1-benzyl-2,5,6-trimethylpiperidin-3-amine
CID 95242096

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine?
The IUPAC name of (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine (CID 53344124) is (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine.
What is the SMILES notation for (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine?
The canonical SMILES for (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine is C[C@H]1[C@H](c2ccccc2)[C@@H](CCl)N1Cc1ccccc1.
What is the InChIKey of (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine?
The InChIKey is LRKUMAALFUONQB-BMGDILEWSA-N. The full InChI is InChI=1S/C18H20ClN/c1-14-18(16-10-6-3-7-11-16)17(12-19)20(14)13-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18+/m0/s1.
What are the key properties of (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine?
(2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine has a molecular weight of 285.82 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-benzyl-2-(chloromethyl)-4-methyl-3-phenylazetidine is sourced from PubChem (CID 53344124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).