N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline

C19H21NO2 — CID 58150732

IUPACN-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline
SMILESc1ccc(Oc2cccc(N(CC3CC3)CC3CO3)c2)cc1
InChIInChI=1S/C19H21NO2/c1-2-6-17(7-3-1)22-18-8-4-5-16(11-18)20(12-15-9-10-15)13-19-14-21-19/h1-8,11,15,19H,9-10,12-14H2
InChIKeyWXQOAXSZSRNPRO-UHFFFAOYSA-N
MW295.38 g/mol
LogP4.09
Rot. Bonds7

About N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline

N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline (PubChem CID 58150732) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline
PubChem CID58150732
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC NameN-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline
SMILESc1ccc(Oc2cccc(N(CC3CC3)CC3CO3)c2)cc1
InChIInChI=1S/C19H21NO2/c1-2-6-17(7-3-1)22-18-8-4-5-16(11-18)20(12-15-9-10-15)13-19-14-21-19/h1-8,11,15,19H,9-10,12-14H2
InChIKeyWXQOAXSZSRNPRO-UHFFFAOYSA-N
XLogP4.09
TPSA25.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.09
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-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline?
The IUPAC name of N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline (CID 58150732) is N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline.
What is the SMILES notation for N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline?
The canonical SMILES for N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline is c1ccc(Oc2cccc(N(CC3CC3)CC3CO3)c2)cc1.
What is the InChIKey of N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline?
The InChIKey is WXQOAXSZSRNPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-2-6-17(7-3-1)22-18-8-4-5-16(11-18)20(12-15-9-10-15)13-19-14-21-19/h1-8,11,15,19H,9-10,12-14H2.
What are the key properties of N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline?
N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline has a molecular weight of 295.38 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-(oxiran-2-ylmethyl)-3-phenoxyaniline is sourced from PubChem (CID 58150732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).