3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline

C19H25NO2 — CID 27234

IUPAC3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline
SMILESCOc1cc(N)ccc1OCCCCCc1ccccc1C
InChIInChI=1S/C19H25NO2/c1-15-8-5-6-10-16(15)9-4-3-7-13-22-18-12-11-17(20)14-19(18)21-2/h5-6,8,10-12,14H,3-4,7,9,13,20H2,1-2H3
InChIKeyLQKJJHVBQBFZAV-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.38
Rot. Bonds8

About 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline

3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline (PubChem CID 27234) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline.

Molecular Properties

Compound Name3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline
PubChem CID27234
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline
SMILESCOc1cc(N)ccc1OCCCCCc1ccccc1C
InChIInChI=1S/C19H25NO2/c1-15-8-5-6-10-16(15)9-4-3-7-13-22-18-12-11-17(20)14-19(18)21-2/h5-6,8,10-12,14H,3-4,7,9,13,20H2,1-2H3
InChIKeyLQKJJHVBQBFZAV-UHFFFAOYSA-N
XLogP4.38
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline?
The IUPAC name of 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline (CID 27234) is 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline.
What is the SMILES notation for 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline?
The canonical SMILES for 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline is COc1cc(N)ccc1OCCCCCc1ccccc1C.
What is the InChIKey of 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline?
The InChIKey is LQKJJHVBQBFZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2/c1-15-8-5-6-10-16(15)9-4-3-7-13-22-18-12-11-17(20)14-19(18)21-2/h5-6,8,10-12,14H,3-4,7,9,13,20H2,1-2H3.
What are the key properties of 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline?
3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline has a molecular weight of 299.41 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[5-(2-methylphenyl)pentoxy]aniline is sourced from PubChem (CID 27234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).