4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline

C16H27N3O — CID 63602967

IUPAC4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline
SMILESCN1CCN(CCCOc2ccc(N)cc2)CC1(C)C
InChIInChI=1S/C16H27N3O/c1-16(2)13-19(11-10-18(16)3)9-4-12-20-15-7-5-14(17)6-8-15/h5-8H,4,9-13,17H2,1-3H3
InChIKeyBYCHJGJETXMXGA-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.06
Rot. Bonds5

About 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline

4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline (PubChem CID 63602967) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline.

Molecular Properties

Compound Name4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline
PubChem CID63602967
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline
SMILESCN1CCN(CCCOc2ccc(N)cc2)CC1(C)C
InChIInChI=1S/C16H27N3O/c1-16(2)13-19(11-10-18(16)3)9-4-12-20-15-7-5-14(17)6-8-15/h5-8H,4,9-13,17H2,1-3H3
InChIKeyBYCHJGJETXMXGA-UHFFFAOYSA-N
XLogP2.06
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,2-dimethylmorpholin-4-yl)propoxy]aniline
CID 43592366
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
3-(4-aminophenoxy)-1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 63604670
2-[4-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]phenyl]acetonitrile
CID 63609172
4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline
CID 62774979
2-[2-(3,3,4-trimethylpiperazin-1-yl)ethoxy]ethanamine
CID 79479691
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
CID 19018057
4-[3-(4-aminophenoxy)propyl]piperazin-2-one
CID 43365531
1-[3-[4-(aminomethyl)phenoxy]propyl]-4-methylpiperidin-4-ol
CID 81098070
3,3-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 91162955
1-[3-(4-aminophenoxy)propyl]-3-methylimidazolidin-2-one
CID 55078835

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline?
The IUPAC name of 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline (CID 63602967) is 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline.
What is the SMILES notation for 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline?
The canonical SMILES for 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline is CN1CCN(CCCOc2ccc(N)cc2)CC1(C)C.
What is the InChIKey of 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline?
The InChIKey is BYCHJGJETXMXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-16(2)13-19(11-10-18(16)3)9-4-12-20-15-7-5-14(17)6-8-15/h5-8H,4,9-13,17H2,1-3H3.
What are the key properties of 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline?
4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline has a molecular weight of 277.41 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3,4-trimethylpiperazin-1-yl)propoxy]aniline is sourced from PubChem (CID 63602967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).