4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline

C17H28N2O — CID 82037200

IUPAC4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline
SMILESCc1cc(OC(C)CCN2CCCCCC2)ccc1N
InChIInChI=1S/C17H28N2O/c1-14-13-16(7-8-17(14)18)20-15(2)9-12-19-10-5-3-4-6-11-19/h7-8,13,15H,3-6,9-12,18H2,1-2H3
InChIKeyDBPAAKHKYXTEPL-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.61
Rot. Bonds5

About 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline

4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline (PubChem CID 82037200) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline.

Molecular Properties

Compound Name4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline
PubChem CID82037200
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline
SMILESCc1cc(OC(C)CCN2CCCCCC2)ccc1N
InChIInChI=1S/C17H28N2O/c1-14-13-16(7-8-17(14)18)20-15(2)9-12-19-10-5-3-4-6-11-19/h7-8,13,15H,3-6,9-12,18H2,1-2H3
InChIKeyDBPAAKHKYXTEPL-UHFFFAOYSA-N
XLogP3.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(3,4-difluorophenoxy)butyl]piperidine
CID 173309705
2-methyl-4-pentan-2-yloxyaniline
CID 102980398
2-methyl-4-(3-piperidin-1-ylpropoxy)aniline
CID 39351364
3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82036988
4-(1-ethoxypropan-2-yloxy)-2-methylaniline
CID 103486534
1-[2-(4-amino-3-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 82162790
2-methyl-4-(2-piperidin-1-ylethylsulfanyl)aniline
CID 79148741
4-[4-(1-pyrrolidin-1-ylpropan-2-yloxy)phenoxy]benzene-1,2-diamine
CID 70639004
N-methyl-4-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82037176
2-amino-N-[2-(azepan-1-yl)ethyl]-5-methoxybenzamide
CID 61241340
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine
CID 82037299

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline?
The IUPAC name of 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline (CID 82037200) is 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline.
What is the SMILES notation for 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline?
The canonical SMILES for 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline is Cc1cc(OC(C)CCN2CCCCCC2)ccc1N.
What is the InChIKey of 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline?
The InChIKey is DBPAAKHKYXTEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14-13-16(7-8-17(14)18)20-15(2)9-12-19-10-5-3-4-6-11-19/h7-8,13,15H,3-6,9-12,18H2,1-2H3.
What are the key properties of 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline?
4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline has a molecular weight of 276.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(azepan-1-yl)butan-2-yloxy]-2-methylaniline is sourced from PubChem (CID 82037200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).