N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine

C23H32FN3 — CID 70645916

IUPACN-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCC(C)(C)c1cc(CNCCc2ccc(F)cc2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H32FN3/c1-23(2,3)20-14-19(15-22(16-20)27-12-10-25-11-13-27)17-26-9-8-18-4-6-21(24)7-5-18/h4-7,14-16,25-26H,8-13,17H2,1-3H3
InChIKeyQSCRSUAXBDOJLV-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.87
Rot. Bonds6

About N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine

N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine (PubChem CID 70645916) has the molecular formula C23H32FN3 and a molecular weight of 369.53 g/mol. Its IUPAC name is N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine
PubChem CID70645916
Molecular FormulaC23H32FN3
Molecular Weight369.53 g/mol
Exact Mass369.26
IUPAC NameN-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine
SMILESCC(C)(C)c1cc(CNCCc2ccc(F)cc2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H32FN3/c1-23(2,3)20-14-19(15-22(16-20)27-12-10-25-11-13-27)17-26-9-8-18-4-6-21(24)7-5-18/h4-7,14-16,25-26H,8-13,17H2,1-3H3
InChIKeyQSCRSUAXBDOJLV-UHFFFAOYSA-N
XLogP3.87
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethyl-5-fluorophenyl)piperazine
CID 84780261
N-[2-(4-fluorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60687515
3-tert-butyl-N-[(3-fluorophenyl)methyl]-N-methyl-5-piperazin-1-ylbenzamide
CID 70645846
3-tert-butyl-N-(5-fluoro-2-pyridinyl)-5-piperazin-1-ylbenzamide
CID 70645866
N-[2-(4-fluorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209362
3-tert-butyl-N-(3-fluorophenyl)-5-piperazin-1-ylbenzamide
CID 70645858
N-[(4-tert-butylphenyl)methyl]-2-(3,4-difluorophenyl)ethanamine
CID 68882968
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-2-(4-fluorophenyl)ethanamine
CID 83074881
N-[(4-chlorophenyl)methyl]-2-(4-fluorophenyl)ethanamine
CID 4718091
1-(4-tert-butyl-2,6-difluorophenyl)piperazine
CID 164933901
1-(3-ethylphenyl)piperazine;hydrochloride
CID 19911472
4-[[2-(4-fluorophenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17123265

Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The IUPAC name of N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine (CID 70645916) is N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine.
What is the SMILES notation for N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The canonical SMILES for N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine is CC(C)(C)c1cc(CNCCc2ccc(F)cc2)cc(N2CCNCC2)c1.
What is the InChIKey of N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
The InChIKey is QSCRSUAXBDOJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3/c1-23(2,3)20-14-19(15-22(16-20)27-12-10-25-11-13-27)17-26-9-8-18-4-6-21(24)7-5-18/h4-7,14-16,25-26H,8-13,17H2,1-3H3.
What are the key properties of N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine?
N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine has a molecular weight of 369.53 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-5-piperazin-1-ylphenyl)methyl]-2-(4-fluorophenyl)ethanamine is sourced from PubChem (CID 70645916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).