4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline

C17H29N3O — CID 62774979

IUPAC4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline
SMILESCCC(C)N1CCN(CCCOc2ccc(N)cc2)CC1
InChIInChI=1S/C17H29N3O/c1-3-15(2)20-12-10-19(11-13-20)9-4-14-21-17-7-5-16(18)6-8-17/h5-8,15H,3-4,9-14,18H2,1-2H3
InChIKeyXNEQEGPYJGICBL-UHFFFAOYSA-N
MW291.44 g/mol
LogP2.45
Rot. Bonds7

About 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline

4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline (PubChem CID 62774979) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline
PubChem CID62774979
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline
SMILESCCC(C)N1CCN(CCCOc2ccc(N)cc2)CC1
InChIInChI=1S/C17H29N3O/c1-3-15(2)20-12-10-19(11-13-20)9-4-14-21-17-7-5-16(18)6-8-17/h5-8,15H,3-4,9-14,18H2,1-2H3
InChIKeyXNEQEGPYJGICBL-UHFFFAOYSA-N
XLogP2.45
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]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-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
CID 62774580
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
[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
4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline
CID 63602967
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
1-butan-2-yl-4-(2-methoxyethyl)piperazine
CID 147045580
1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
1-[3-(4-butan-2-ylphenoxy)propyl]piperidine;methane
CID 161298234
2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
CID 19018057
4-[3-[4-[(2S)-butan-2-yl]phenoxy]propyl]morpholine
CID 2299717
2-[4-(3-phenoxypropyl)piperazin-1-yl]propanenitrile
CID 63339160

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline?
The IUPAC name of 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline (CID 62774979) is 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline.
What is the SMILES notation for 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline?
The canonical SMILES for 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline is CCC(C)N1CCN(CCCOc2ccc(N)cc2)CC1.
What is the InChIKey of 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline?
The InChIKey is XNEQEGPYJGICBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-3-15(2)20-12-10-19(11-13-20)9-4-14-21-17-7-5-16(18)6-8-17/h5-8,15H,3-4,9-14,18H2,1-2H3.
What are the key properties of 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline?
4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline has a molecular weight of 291.44 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline is sourced from PubChem (CID 62774979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).