4,5-dimethoxy-2-(3-phenylpropoxy)aniline

C17H21NO3 — CID 83005249

IUPAC4,5-dimethoxy-2-(3-phenylpropoxy)aniline
SMILESCOc1cc(N)c(OCCCc2ccccc2)cc1OC
InChIInChI=1S/C17H21NO3/c1-19-16-11-14(18)15(12-17(16)20-2)21-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10,18H2,1-2H3
InChIKeyUPYUAFNDZVVUPR-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.30
Rot. Bonds7

About 4,5-dimethoxy-2-(3-phenylpropoxy)aniline

4,5-dimethoxy-2-(3-phenylpropoxy)aniline (PubChem CID 83005249) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(3-phenylpropoxy)aniline.

Molecular Properties

Compound Name4,5-dimethoxy-2-(3-phenylpropoxy)aniline
PubChem CID83005249
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4,5-dimethoxy-2-(3-phenylpropoxy)aniline
SMILESCOc1cc(N)c(OCCCc2ccccc2)cc1OC
InChIInChI=1S/C17H21NO3/c1-19-16-11-14(18)15(12-17(16)20-2)21-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10,18H2,1-2H3
InChIKeyUPYUAFNDZVVUPR-UHFFFAOYSA-N
XLogP3.30
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.30
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-methoxy-4-(3-phenylpropoxy)phenyl]methanamine
CID 7139503
[4-methoxy-3-(3-phenylpropoxy)phenyl]methanamine
CID 22685843
4-N,4-N-dimethyl-2-(3-phenylpropoxy)benzene-1,4-diamine
CID 79588899
1,4,5,8-tetraamino-2,7-bis(3-phenylpropoxy)anthracene-9,10-dione
CID 71319004
2-[3-methoxy-4-(3-phenylpropoxy)phenyl]acetate
CID 7139445
2,3-dimethoxy-5-(5-phenylpentyl)aniline
CID 71371223
[5-methoxy-4-(3-phenylpropoxy)-2-pyridinyl]methanol
CID 21221229
2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 107258842
1-(3,4-dimethoxyphenyl)-4-phenylbutan-1-amine
CID 62606434
4,5-dimethoxy-2-phenoxyaniline
CID 83008509
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
3-phenylpropyl 4-hydroxy-3-methoxybenzoate
CID 11977890

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(3-phenylpropoxy)aniline?
The IUPAC name of 4,5-dimethoxy-2-(3-phenylpropoxy)aniline (CID 83005249) is 4,5-dimethoxy-2-(3-phenylpropoxy)aniline.
What is the SMILES notation for 4,5-dimethoxy-2-(3-phenylpropoxy)aniline?
The canonical SMILES for 4,5-dimethoxy-2-(3-phenylpropoxy)aniline is COc1cc(N)c(OCCCc2ccccc2)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(3-phenylpropoxy)aniline?
The InChIKey is UPYUAFNDZVVUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-19-16-11-14(18)15(12-17(16)20-2)21-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,11-12H,6,9-10,18H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-(3-phenylpropoxy)aniline?
4,5-dimethoxy-2-(3-phenylpropoxy)aniline has a molecular weight of 287.36 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(3-phenylpropoxy)aniline is sourced from PubChem (CID 83005249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).