3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline

C18H23NO3 — CID 82097221

IUPAC3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline
SMILESCCOc1ccc(OCCCOc2cc(N)ccc2C)cc1
InChIInChI=1S/C18H23NO3/c1-3-20-16-7-9-17(10-8-16)21-11-4-12-22-18-13-15(19)6-5-14(18)2/h5-10,13H,3-4,11-12,19H2,1-2H3
InChIKeySHFWGVOOWPWWTL-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.82
Rot. Bonds8

About 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline

3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline (PubChem CID 82097221) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline.

Molecular Properties

Compound Name3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline
PubChem CID82097221
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline
SMILESCCOc1ccc(OCCCOc2cc(N)ccc2C)cc1
InChIInChI=1S/C18H23NO3/c1-3-20-16-7-9-17(10-8-16)21-11-4-12-22-18-13-15(19)6-5-14(18)2/h5-10,13H,3-4,11-12,19H2,1-2H3
InChIKeySHFWGVOOWPWWTL-UHFFFAOYSA-N
XLogP3.82
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-hexadecoxy-4-methylaniline
CID 57081496
3-(3-fluoropropoxy)-4-methylaniline
CID 81107122
3-(ethoxymethoxy)-4-methylaniline
CID 65364310
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
5-(5-amino-2-methylphenoxy)pentan-1-ol
CID 62229865
1-ethoxy-4-[4-(2-methylphenoxy)butoxy]benzene
CID 2283423
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167
4-(3-ethoxypropoxy)aniline
CID 43365878
3-(methoxymethoxy)-4-methylaniline
CID 65365143
4-[3-(2,4,6-trimethylphenoxy)propoxy]aniline
CID 61218955
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline
CID 82097195
4-methoxy-3-(3-phenoxypropoxy)aniline
CID 62936938

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline?
The IUPAC name of 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline (CID 82097221) is 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline.
What is the SMILES notation for 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline?
The canonical SMILES for 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline is CCOc1ccc(OCCCOc2cc(N)ccc2C)cc1.
What is the InChIKey of 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline?
The InChIKey is SHFWGVOOWPWWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-20-16-7-9-17(10-8-16)21-11-4-12-22-18-13-15(19)6-5-14(18)2/h5-10,13H,3-4,11-12,19H2,1-2H3.
What are the key properties of 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline?
3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline has a molecular weight of 301.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-ethoxyphenoxy)propoxy]-4-methylaniline is sourced from PubChem (CID 82097221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).