3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline

C22H30N2O2 — CID 135254488

IUPAC3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1cc(N2CCCCCCCC2)ccc1OC
InChIInChI=1S/C22H30N2O2/c1-25-21-11-9-17(23)15-19(21)20-16-18(10-12-22(20)26-2)24-13-7-5-3-4-6-8-14-24/h9-12,15-16H,3-8,13-14,23H2,1-2H3
InChIKeyFBCNXDHHVGHSBP-UHFFFAOYSA-N
MW354.49 g/mol
LogP5.11
Rot. Bonds4

About 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline

3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline (PubChem CID 135254488) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline.

Molecular Properties

Compound Name3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline
PubChem CID135254488
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline
SMILESCOc1ccc(N)cc1-c1cc(N2CCCCCCCC2)ccc1OC
InChIInChI=1S/C22H30N2O2/c1-25-21-11-9-17(23)15-19(21)20-16-18(10-12-22(20)26-2)24-13-7-5-3-4-6-8-14-24/h9-12,15-16H,3-8,13-14,23H2,1-2H3
InChIKeyFBCNXDHHVGHSBP-UHFFFAOYSA-N
XLogP5.11
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.49
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline?
The IUPAC name of 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline (CID 135254488) is 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline.
What is the SMILES notation for 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline?
The canonical SMILES for 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline is COc1ccc(N)cc1-c1cc(N2CCCCCCCC2)ccc1OC.
What is the InChIKey of 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline?
The InChIKey is FBCNXDHHVGHSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-25-21-11-9-17(23)15-19(21)20-16-18(10-12-22(20)26-2)24-13-7-5-3-4-6-8-14-24/h9-12,15-16H,3-8,13-14,23H2,1-2H3.
What are the key properties of 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline?
3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline has a molecular weight of 354.49 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(azonan-1-yl)-2-methoxyphenyl]-4-methoxyaniline is sourced from PubChem (CID 135254488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).