5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline

C17H28N2O — CID 82256209

IUPAC5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
SMILESCCCOc1ccc(CCN2CCCCCC2)cc1N
InChIInChI=1S/C17H28N2O/c1-2-13-20-17-8-7-15(14-16(17)18)9-12-19-10-5-3-4-6-11-19/h7-8,14H,2-6,9-13,18H2,1H3
InChIKeyNHKQCQRDAOHBLP-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.48
Rot. Bonds6

About 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline

5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline (PubChem CID 82256209) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
PubChem CID82256209
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline
SMILESCCCOc1ccc(CCN2CCCCCC2)cc1N
InChIInChI=1S/C17H28N2O/c1-2-13-20-17-8-7-15(14-16(17)18)9-12-19-10-5-3-4-6-11-19/h7-8,14H,2-6,9-13,18H2,1H3
InChIKeyNHKQCQRDAOHBLP-UHFFFAOYSA-N
XLogP3.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-ethylpiperazin-1-yl)propyl]-2-propoxyaniline
CID 82153563
1-(3-amino-4-propoxyphenyl)-3-piperidin-1-ylpropan-1-ol
CID 82135922
5-[2-(3-morpholin-4-ylpropylamino)ethyl]-2-propoxyaniline
CID 95408695
1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine
CID 131729850
2-[2-(azepan-1-yl)ethoxy]-5-methylaniline;dihydrochloride
CID 46736515
1-[2-(2-fluoro-4-propylphenoxy)ethyl]piperidine
CID 91082463
4-[2-(3-amino-4-ethoxyphenyl)ethyl]piperazine-1-carbaldehyde
CID 82256198
5-[2-(propan-2-ylamino)ethyl]-2-propoxyaniline
CID 82257616
5-[2-(1,4-diazepan-1-yl)ethyl]-2-phenylmethoxyaniline
CID 82256290
5-[2-(ethylamino)ethyl]-2-propoxyaniline
CID 82257618
2-ethoxy-5-[3-(4-methylpiperazin-1-yl)propyl]aniline
CID 82071130
4-N-[2-(azepan-1-yl)ethyl]-2-propoxybenzene-1,4-diamine
CID 63669842

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline?
The IUPAC name of 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline (CID 82256209) is 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline.
What is the SMILES notation for 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline?
The canonical SMILES for 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline is CCCOc1ccc(CCN2CCCCCC2)cc1N.
What is the InChIKey of 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline?
The InChIKey is NHKQCQRDAOHBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-2-13-20-17-8-7-15(14-16(17)18)9-12-19-10-5-3-4-6-11-19/h7-8,14H,2-6,9-13,18H2,1H3.
What are the key properties of 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline?
5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline has a molecular weight of 276.42 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)ethyl]-2-propoxyaniline is sourced from PubChem (CID 82256209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).