4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline

C16H27N3O — CID 106453577

IUPAC4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline
SMILESCC(C)COCCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H27N3O/c1-14(2)13-20-12-11-18-7-9-19(10-8-18)16-5-3-15(17)4-6-16/h3-6,14H,7-13,17H2,1-2H3
InChIKeyZFUYXTLUYJGGRL-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.06
Rot. Bonds6

About 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline

4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline (PubChem CID 106453577) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline
PubChem CID106453577
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline
SMILESCC(C)COCCN1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H27N3O/c1-14(2)13-20-12-11-18-7-9-19(10-8-18)16-5-3-15(17)4-6-16/h3-6,14H,7-13,17H2,1-2H3
InChIKeyZFUYXTLUYJGGRL-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_di_alk_A(478)', 'substructure': 'N/A'}, {'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

2-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]ethanamine
CID 106450826
1-(2-bromoethyl)-4-[2-(2-methylpropoxy)ethyl]piperazine
CID 106457754
4-(4-pentyl-1,4-diazepan-1-yl)aniline
CID 28809134
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
1-(5-tert-butyl-2-pyridinyl)-4-[2-(2-methylpropoxy)ethyl]piperazine
CID 153436946
2-[4-[4-(2-methylpropoxy)phenyl]piperazin-1-yl]ethanol
CID 82346708
4-[4-(2-methylpentyl)piperazin-1-yl]aniline
CID 62265544
3-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]aniline
CID 61484816
N-[1-[4-[4-(2-ethoxyethyl)piperazin-1-yl]phenyl]ethyl]-2-methylpropan-2-amine
CID 135179274
1-(4-chlorophenyl)-4-(4-methylpentyl)piperazine
CID 59966261
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
4-(4-fluorophenyl)-N'-[3-(2-methylpropoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111035685

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline (CID 106453577) is 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline is CC(C)COCCN1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline?
The InChIKey is ZFUYXTLUYJGGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-14(2)13-20-12-11-18-7-9-19(10-8-18)16-5-3-15(17)4-6-16/h3-6,14H,7-13,17H2,1-2H3.
What are the key properties of 4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline?
4-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]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-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]aniline is sourced from PubChem (CID 106453577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).