1-[4-(2,5-dimethylphenoxy)butyl]aziridine

C14H21NO — CID 125464507

IUPAC1-[4-(2,5-dimethylphenoxy)butyl]aziridine
SMILESCc1ccc(C)c(OCCCCN2CC2)c1
InChIInChI=1S/C14H21NO/c1-12-5-6-13(2)14(11-12)16-10-4-3-7-15-8-9-15/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyLWLDKLHEJGZGGO-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.78
Rot. Bonds6

About 1-[4-(2,5-dimethylphenoxy)butyl]aziridine

1-[4-(2,5-dimethylphenoxy)butyl]aziridine (PubChem CID 125464507) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-[4-(2,5-dimethylphenoxy)butyl]aziridine.

Molecular Properties

Compound Name1-[4-(2,5-dimethylphenoxy)butyl]aziridine
PubChem CID125464507
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name1-[4-(2,5-dimethylphenoxy)butyl]aziridine
SMILESCc1ccc(C)c(OCCCCN2CC2)c1
InChIInChI=1S/C14H21NO/c1-12-5-6-13(2)14(11-12)16-10-4-3-7-15-8-9-15/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyLWLDKLHEJGZGGO-UHFFFAOYSA-N
XLogP2.78
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.78
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

4-[4-(2,5-dimethylphenoxy)butyl]morpholine
CID 2245898
1-[4-(2,5-dimethylphenoxy)butyl]-4-methylpiperidine
CID 40804379
2-[4-[2-(2,5-dimethylphenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521786
1-[3-(2,5-dimethylphenoxy)propyl]azetidin-3-amine
CID 65250062
(3S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-3-amine
CID 81491707
1,4-dimethyl-2-pentoxybenzene
CID 59184214
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
1-(azetidin-3-yl)-4-[2-(2,5-dimethylphenoxy)ethyl]piperazine
CID 66202000
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
1-ethyl-4-[4-(2,3,5-trimethylphenoxy)butyl]piperazine
CID 2216167
4-[3-(2,5-dimethylphenoxy)propyl]piperazin-2-one
CID 8548656

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]aziridine?
The IUPAC name of 1-[4-(2,5-dimethylphenoxy)butyl]aziridine (CID 125464507) is 1-[4-(2,5-dimethylphenoxy)butyl]aziridine.
What is the SMILES notation for 1-[4-(2,5-dimethylphenoxy)butyl]aziridine?
The canonical SMILES for 1-[4-(2,5-dimethylphenoxy)butyl]aziridine is Cc1ccc(C)c(OCCCCN2CC2)c1.
What is the InChIKey of 1-[4-(2,5-dimethylphenoxy)butyl]aziridine?
The InChIKey is LWLDKLHEJGZGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-12-5-6-13(2)14(11-12)16-10-4-3-7-15-8-9-15/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-(2,5-dimethylphenoxy)butyl]aziridine?
1-[4-(2,5-dimethylphenoxy)butyl]aziridine has a molecular weight of 219.33 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dimethylphenoxy)butyl]aziridine is sourced from PubChem (CID 125464507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).