4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline

C16H19N3O — CID 59890327

IUPAC4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline
SMILES[3H]Oc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C16H19N3O/c17-13-1-3-14(4-2-13)18-9-11-19(12-10-18)15-5-7-16(20)8-6-15/h1-8,20H,9-12,17H2/i/hT
InChIKeyWZIJMPVPOMTRNM-MNYXATJNSA-N
MW271.36 g/mol
LogP2.30
Rot. Bonds3

About 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline

4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline (PubChem CID 59890327) has the molecular formula C16H19N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline
PubChem CID59890327
Molecular FormulaC16H19N3O
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline
SMILES[3H]Oc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1
InChIInChI=1S/C16H19N3O/c17-13-1-3-14(4-2-13)18-9-11-19(12-10-18)15-5-7-16(20)8-6-15/h1-8,20H,9-12,17H2/i/hT
InChIKeyWZIJMPVPOMTRNM-MNYXATJNSA-N
XLogP2.30
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)aniline;dihydrochloride
CID 16640674
4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
4-piperazin-4-ium-1-ylaniline
CID 4608381
1-[4-(4-aminophenyl)piperazin-1-yl]-4-(4-hydroxyphenyl)butane-1,4-dione
CID 67548645
1,1,3-trimethyl-3-[4-[4-(4-tritiooxyphenyl)piperazin-1-yl]phenyl]urea
CID 59890318
4-(4-piperidin-1-ylphenyl)aniline
CID 45277459
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
methyl 4-(4-aminophenyl)piperazine-1-carboxylate
CID 43461605
1-[4-(4-aminophenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 936774
4-N-(4-aminophenyl)-4-N-[4-[4-[4-(N-phenylanilino)phenyl]piperazin-1-yl]phenyl]benzene-1,4-diamine
CID 178074679
ethene;4-thiomorpholin-4-ylaniline
CID 156804699
4-(4-azabicyclo[5.1.0]octan-4-yl)aniline
CID 70313854

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline?
The IUPAC name of 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline (CID 59890327) is 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline is [3H]Oc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline?
The InChIKey is WZIJMPVPOMTRNM-MNYXATJNSA-N. The full InChI is InChI=1S/C16H19N3O/c17-13-1-3-14(4-2-13)18-9-11-19(12-10-18)15-5-7-16(20)8-6-15/h1-8,20H,9-12,17H2/i/hT.
What are the key properties of 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline?
4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline has a molecular weight of 271.36 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tritiooxyphenyl)piperazin-1-yl]aniline is sourced from PubChem (CID 59890327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).