N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline

C18H22ClNO2 — CID 54800568

IUPACN-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline
SMILESCCCOc1cccc(NCC(C)Oc2ccccc2Cl)c1
InChIInChI=1S/C18H22ClNO2/c1-3-11-21-16-8-6-7-15(12-16)20-13-14(2)22-18-10-5-4-9-17(18)19/h4-10,12,14,20H,3,11,13H2,1-2H3
InChIKeyUWPUOLVBFFVVBI-UHFFFAOYSA-N
MW319.83 g/mol
LogP5.01
Rot. Bonds8

About N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline

N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline (PubChem CID 54800568) has the molecular formula C18H22ClNO2 and a molecular weight of 319.83 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline
PubChem CID54800568
Molecular FormulaC18H22ClNO2
Molecular Weight319.83 g/mol
Exact Mass319.13
IUPAC NameN-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline
SMILESCCCOc1cccc(NCC(C)Oc2ccccc2Cl)c1
InChIInChI=1S/C18H22ClNO2/c1-3-11-21-16-8-6-7-15(12-16)20-13-14(2)22-18-10-5-4-9-17(18)19/h4-10,12,14,20H,3,11,13H2,1-2H3
InChIKeyUWPUOLVBFFVVBI-UHFFFAOYSA-N
XLogP5.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.83
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 46736300
3-ethoxy-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800925
3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800540
N-(2-ethylbutyl)-3-propoxyaniline
CID 43693684
N-[2-(2-methylphenoxy)propyl]-4-propoxyaniline
CID 54799019
N-[2-(2-chlorophenoxy)propyl]-4-methylaniline
CID 54797024
N-[2-(2-methoxyphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801861
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-phenoxyethoxy)aniline
CID 54800741
3-(2-ethoxyethoxy)-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54802183
4-butoxy-N-[2-(2,4-dichlorophenoxy)propyl]aniline
CID 54799235
N-[2-(2-chlorophenoxy)propyl]-4-(2-cyclohexylethoxy)aniline
CID 46736339
N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-phenylethoxy)aniline
CID 54802599

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline?
The IUPAC name of N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline (CID 54800568) is N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline.
What is the SMILES notation for N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline?
The canonical SMILES for N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline is CCCOc1cccc(NCC(C)Oc2ccccc2Cl)c1.
What is the InChIKey of N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline?
The InChIKey is UWPUOLVBFFVVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO2/c1-3-11-21-16-8-6-7-15(12-16)20-13-14(2)22-18-10-5-4-9-17(18)19/h4-10,12,14,20H,3,11,13H2,1-2H3.
What are the key properties of N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline?
N-[2-(2-chlorophenoxy)propyl]-3-propoxyaniline has a molecular weight of 319.83 g/mol, XLogP of 5.01, 8 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]-3-propoxyaniline is sourced from PubChem (CID 54800568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).