4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline

C16H27N3O — CID 62774580

IUPAC4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
SMILESCCC(C)N1CCN(CCOc2ccc(N)cc2)CC1
InChIInChI=1S/C16H27N3O/c1-3-14(2)19-10-8-18(9-11-19)12-13-20-16-6-4-15(17)5-7-16/h4-7,14H,3,8-13,17H2,1-2H3
InChIKeyWNEASPOLFDBHPI-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.06
Rot. Bonds6

About 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline

4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline (PubChem CID 62774580) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
PubChem CID62774580
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
SMILESCCC(C)N1CCN(CCOc2ccc(N)cc2)CC1
InChIInChI=1S/C16H27N3O/c1-3-14(2)19-10-8-18(9-11-19)12-13-20-16-6-4-15(17)5-7-16/h4-7,14H,3,8-13,17H2,1-2H3
InChIKeyWNEASPOLFDBHPI-UHFFFAOYSA-N
XLogP2.06
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline 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

4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline
CID 62774979
[4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 62775375
3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
CID 62774777
1-[2-(4-methoxyphenoxy)ethyl]-4-propan-2-ylpiperazine
CID 47010456
1-butan-2-yl-4-(2-methoxyethyl)piperazine
CID 147045580
[4-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 43585070
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
4-(2-morpholin-4-ylethoxy)aniline;hydrochloride
CID 89422137
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
1-[2-(4-butan-2-yloxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996187
(1S)-1-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propan-1-amine
CID 78937096
4-[2-(1,3-dihydroisoindol-2-yl)ethoxy]aniline
CID 55050236

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline?
The IUPAC name of 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline (CID 62774580) is 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline.
What is the SMILES notation for 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline?
The canonical SMILES for 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline is CCC(C)N1CCN(CCOc2ccc(N)cc2)CC1.
What is the InChIKey of 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline?
The InChIKey is WNEASPOLFDBHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-14(2)19-10-8-18(9-11-19)12-13-20-16-6-4-15(17)5-7-16/h4-7,14H,3,8-13,17H2,1-2H3.
What are the key properties of 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline?
4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline has a molecular weight of 277.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline is sourced from PubChem (CID 62774580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).