1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine

C15H23NO — CID 125464384

IUPAC1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine
SMILESCc1ccc(C)c(OCCCCN2CC2)c1C
InChIInChI=1S/C15H23NO/c1-12-6-7-13(2)15(14(12)3)17-11-5-4-8-16-9-10-16/h6-7H,4-5,8-11H2,1-3H3
InChIKeyBQMFBTGVDYKOKA-UHFFFAOYSA-N
MW233.35 g/mol
LogP3.09
Rot. Bonds6

About 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine

1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine (PubChem CID 125464384) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine.

Molecular Properties

Compound Name1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine
PubChem CID125464384
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine
SMILESCc1ccc(C)c(OCCCCN2CC2)c1C
InChIInChI=1S/C15H23NO/c1-12-6-7-13(2)15(14(12)3)17-11-5-4-8-16-9-10-16/h6-7H,4-5,8-11H2,1-3H3
InChIKeyBQMFBTGVDYKOKA-UHFFFAOYSA-N
XLogP3.09
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3,6-trimethylphenoxy)butyl]piperidine
CID 2262772
1-[6-(2,6-dimethylphenoxy)hexyl]piperidine
CID 2304722
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
1-[5-(2,3-dimethylphenoxy)pentyl]piperidine
CID 2057431
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
CID 62485325
1,2,4-trimethyl-3-pent-4-ynoxybenzene
CID 82363090
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
N-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride
CID 2866081
1-ethyl-4-[4-(2,3,5-trimethylphenoxy)butyl]piperazine
CID 2216167
1-methyl-4-[3-(2-methyl-6-prop-2-enylphenoxy)propyl]piperazine;oxalic acid
CID 16614206
2-methyl-5-(2,3,6-trimethylphenoxy)pentanoic acid
CID 112511441

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine?
The IUPAC name of 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine (CID 125464384) is 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine.
What is the SMILES notation for 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine?
The canonical SMILES for 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine is Cc1ccc(C)c(OCCCCN2CC2)c1C.
What is the InChIKey of 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine?
The InChIKey is BQMFBTGVDYKOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO/c1-12-6-7-13(2)15(14(12)3)17-11-5-4-8-16-9-10-16/h6-7H,4-5,8-11H2,1-3H3.
What are the key properties of 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine?
1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine has a molecular weight of 233.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine is sourced from PubChem (CID 125464384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).