N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine

C14H21NO2 — CID 174187467

IUPACN,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine
SMILESCCN(CC)C1(COc2ccc(C)cc2)CO1
InChIInChI=1S/C14H21NO2/c1-4-15(5-2)14(11-17-14)10-16-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyWDPIHTILJCPWTJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.44
Rot. Bonds6

About N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine

N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine (PubChem CID 174187467) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine.

Molecular Properties

Compound NameN,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine
PubChem CID174187467
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC NameN,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine
SMILESCCN(CC)C1(COc2ccc(C)cc2)CO1
InChIInChI=1S/C14H21NO2/c1-4-15(5-2)14(11-17-14)10-16-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3
InChIKeyWDPIHTILJCPWTJ-UHFFFAOYSA-N
XLogP2.44
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine?
The IUPAC name of N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine (CID 174187467) is N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine.
What is the SMILES notation for N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine?
The canonical SMILES for N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine is CCN(CC)C1(COc2ccc(C)cc2)CO1.
What is the InChIKey of N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine?
The InChIKey is WDPIHTILJCPWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-15(5-2)14(11-17-14)10-16-13-8-6-12(3)7-9-13/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine?
N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine has a molecular weight of 235.33 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[(4-methylphenoxy)methyl]oxiran-2-amine is sourced from PubChem (CID 174187467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).