2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline

C22H28N2O — CID 142130543

IUPAC2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline
SMILESNc1cccc(-c2ccccc2OC2CCC2)c1C1CCCNCC1
InChIInChI=1S/C22H28N2O/c23-20-11-4-10-19(22(20)16-6-5-14-24-15-13-16)18-9-1-2-12-21(18)25-17-7-3-8-17/h1-2,4,9-12,16-17,24H,3,5-8,13-15,23H2
InChIKeyLMRKXYIKPAWNSZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.72
Rot. Bonds4

About 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline

2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline (PubChem CID 142130543) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline.

Molecular Properties

Compound Name2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline
PubChem CID142130543
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline
SMILESNc1cccc(-c2ccccc2OC2CCC2)c1C1CCCNCC1
InChIInChI=1S/C22H28N2O/c23-20-11-4-10-19(22(20)16-6-5-14-24-15-13-16)18-9-1-2-12-21(18)25-17-7-3-8-17/h1-2,4,9-12,16-17,24H,3,5-8,13-15,23H2
InChIKeyLMRKXYIKPAWNSZ-UHFFFAOYSA-N
XLogP4.72
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline?
The IUPAC name of 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline (CID 142130543) is 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline.
What is the SMILES notation for 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline?
The canonical SMILES for 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline is Nc1cccc(-c2ccccc2OC2CCC2)c1C1CCCNCC1.
What is the InChIKey of 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline?
The InChIKey is LMRKXYIKPAWNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c23-20-11-4-10-19(22(20)16-6-5-14-24-15-13-16)18-9-1-2-12-21(18)25-17-7-3-8-17/h1-2,4,9-12,16-17,24H,3,5-8,13-15,23H2.
What are the key properties of 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline?
2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline has a molecular weight of 336.48 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-yl)-3-(2-cyclobutyloxyphenyl)aniline is sourced from PubChem (CID 142130543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).