1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine

C16H16ClNO — CID 86236377

IUPAC1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine
SMILESClc1cccc(OCC2CN2Cc2ccccc2)c1
InChIInChI=1S/C16H16ClNO/c17-14-7-4-8-16(9-14)19-12-15-11-18(15)10-13-5-2-1-3-6-13/h1-9,15H,10-12H2
InChIKeyBVCAJMLSXWKHLV-UHFFFAOYSA-N
MW273.76 g/mol
LogP3.60
Rot. Bonds5

About 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine

1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine (PubChem CID 86236377) has the molecular formula C16H16ClNO and a molecular weight of 273.76 g/mol. Its IUPAC name is 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine.

Molecular Properties

Compound Name1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine
PubChem CID86236377
Molecular FormulaC16H16ClNO
Molecular Weight273.76 g/mol
Exact Mass273.09
IUPAC Name1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine
SMILESClc1cccc(OCC2CN2Cc2ccccc2)c1
InChIInChI=1S/C16H16ClNO/c17-14-7-4-8-16(9-14)19-12-15-11-18(15)10-13-5-2-1-3-6-13/h1-9,15H,10-12H2
InChIKeyBVCAJMLSXWKHLV-UHFFFAOYSA-N
XLogP3.60
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.76
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-[[4-[2-[4-[(1-benzylaziridin-2-yl)methoxy]phenyl]propan-2-yl]phenoxy]methyl]aziridine
CID 137491895
(2R)-1-benzyl-2-(phenylmethoxymethyl)aziridine
CID 54001693
1-benzyl-4-(phenoxymethyl)azetidin-2-one
CID 132607413
3-[(3-chlorophenoxy)methyl]oxetane
CID 116820115
2-[(3-chlorophenoxy)methyl]-4-methylmorpholine
CID 71048945
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
2-benzyl-3-[(4-chlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-6,7-diol
CID 69284392
5-(phenoxymethyl)-1-(pyridin-4-ylmethyl)pyrrolidin-3-ol
CID 18538363
3-[(3-chlorophenoxy)methyl]azetidine;hydrochloride
CID 86262193
1-benzyl-2-(phenoxymethyl)azetidine;oxalic acid;hydrate
CID 67905585
4-[3-[[1-[(1-methylpyrazol-4-yl)methyl]aziridin-2-yl]methoxy]phenyl]pyridine
CID 154881328
4-[(3-chlorophenoxy)methyl]piperidine
CID 26191052

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine?
The IUPAC name of 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine (CID 86236377) is 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine.
What is the SMILES notation for 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine?
The canonical SMILES for 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine is Clc1cccc(OCC2CN2Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine?
The InChIKey is BVCAJMLSXWKHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO/c17-14-7-4-8-16(9-14)19-12-15-11-18(15)10-13-5-2-1-3-6-13/h1-9,15H,10-12H2.
What are the key properties of 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine?
1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine has a molecular weight of 273.76 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[(3-chlorophenoxy)methyl]aziridine is sourced from PubChem (CID 86236377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).