4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline

C18H23NO3 — CID 82097195

IUPAC4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline
SMILESCOc1cc(N)ccc1OCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C18H23NO3/c1-13-9-14(2)11-16(10-13)21-7-4-8-22-17-6-5-15(19)12-18(17)20-3/h5-6,9-12H,4,7-8,19H2,1-3H3
InChIKeyZFLRPGKXUQQCPZ-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.74
Rot. Bonds7

About 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline

4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline (PubChem CID 82097195) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline.

Molecular Properties

Compound Name4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline
PubChem CID82097195
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline
SMILESCOc1cc(N)ccc1OCCCOc1cc(C)cc(C)c1
InChIInChI=1S/C18H23NO3/c1-13-9-14(2)11-16(10-13)21-7-4-8-22-17-6-5-15(19)12-18(17)20-3/h5-6,9-12H,4,7-8,19H2,1-3H3
InChIKeyZFLRPGKXUQQCPZ-UHFFFAOYSA-N
XLogP3.74
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.74
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

4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-(3-ethoxypropoxy)-3-methoxyaniline
CID 65176717
3-(4-amino-2-methoxyphenoxy)propan-1-ol
CID 21422985
4-methoxy-3-(3-phenoxypropoxy)aniline
CID 62936938
3-[(3,5-dimethylphenoxy)methyl]-4-methoxyaniline
CID 43247193
2-[2-(3,5-dimethylphenoxy)ethoxy]-5-methylaniline
CID 39371047
3-methoxy-4-(3-phenylsulfanylpropoxy)aniline
CID 3026891
3-methoxy-4-[(E)-5-(4-methoxyphenyl)pent-4-enoxy]aniline
CID 6366753
1-[3-(2,4-dimethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2284068
4-(3-methoxypropoxy)-3-methylaniline
CID 26190033
1-[3-(4-ethylphenoxy)propoxy]-2-methoxy-4-methylbenzene
CID 2288865
5-[3-(3,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097173

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline?
The IUPAC name of 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline (CID 82097195) is 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline.
What is the SMILES notation for 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline?
The canonical SMILES for 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline is COc1cc(N)ccc1OCCCOc1cc(C)cc(C)c1.
What is the InChIKey of 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline?
The InChIKey is ZFLRPGKXUQQCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-13-9-14(2)11-16(10-13)21-7-4-8-22-17-6-5-15(19)12-18(17)20-3/h5-6,9-12H,4,7-8,19H2,1-3H3.
What are the key properties of 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline?
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline has a molecular weight of 301.39 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxyaniline is sourced from PubChem (CID 82097195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).