N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline

C23H30ClNO2 — CID 46736339

IUPACN-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline
SMILESCC(CNc1ccc(OCCC2CCCCC2)cc1)Oc1ccccc1Cl
InChIInChI=1S/C23H30ClNO2/c1-18(27-23-10-6-5-9-22(23)24)17-25-20-11-13-21(14-12-20)26-16-15-19-7-3-2-4-8-19/h5-6,9-14,18-19,25H,2-4,7-8,15-17H2,1H3
InChIKeyIYRXYTIMCWHTDF-UHFFFAOYSA-N
MW387.95 g/mol
LogP6.57
Rot. Bonds9

About N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline

N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline (PubChem CID 46736339) has the molecular formula C23H30ClNO2 and a molecular weight of 387.95 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline
PubChem CID46736339
Molecular FormulaC23H30ClNO2
Molecular Weight387.95 g/mol
Exact Mass387.20
IUPAC NameN-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline
SMILESCC(CNc1ccc(OCCC2CCCCC2)cc1)Oc1ccccc1Cl
InChIInChI=1S/C23H30ClNO2/c1-18(27-23-10-6-5-9-22(23)24)17-25-20-11-13-21(14-12-20)26-16-15-19-7-3-2-4-8-19/h5-6,9-14,18-19,25H,2-4,7-8,15-17H2,1H3
InChIKeyIYRXYTIMCWHTDF-UHFFFAOYSA-N
XLogP6.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.95
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline?
The IUPAC name of N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline (CID 46736339) is N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline.
What is the SMILES notation for N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline?
The canonical SMILES for N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline is CC(CNc1ccc(OCCC2CCCCC2)cc1)Oc1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline?
The InChIKey is IYRXYTIMCWHTDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClNO2/c1-18(27-23-10-6-5-9-22(23)24)17-25-20-11-13-21(14-12-20)26-16-15-19-7-3-2-4-8-19/h5-6,9-14,18-19,25H,2-4,7-8,15-17H2,1H3.
What are the key properties of N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline?
N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline has a molecular weight of 387.95 g/mol, XLogP of 6.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline is sourced from PubChem (CID 46736339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).