1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine

C17H28FN3 — CID 114537081

IUPAC1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(F)c1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C17H28FN3/c1-5-16(19)17(14-7-6-8-15(18)9-14)21-10-12(2)20(4)13(3)11-21/h6-9,12-13,16-17H,5,10-11,19H2,1-4H3
InChIKeyWNVBZOZNTDPRNJ-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.63
Rot. Bonds4

About 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine

1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine (PubChem CID 114537081) has the molecular formula C17H28FN3 and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
PubChem CID114537081
Molecular FormulaC17H28FN3
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC Name1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
SMILESCCC(N)C(c1cccc(F)c1)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C17H28FN3/c1-5-16(19)17(14-7-6-8-15(18)9-14)21-10-12(2)20(4)13(3)11-21/h6-9,12-13,16-17H,5,10-11,19H2,1-4H3
InChIKeyWNVBZOZNTDPRNJ-UHFFFAOYSA-N
XLogP2.63
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,4-dimethylpiperidin-1-yl)-1-(3-fluorophenyl)butan-2-amine
CID 62935470
1-(3-fluorophenyl)-1-thiomorpholin-4-ylbutan-2-amine
CID 55020193
1-(3-bromophenyl)-1-(3,4-dimethylpyrrolidin-1-yl)butan-2-amine
CID 79189044
4-[2-amino-1-(3-fluorophenyl)butyl]piperazin-2-one
CID 55020579
1-[2-amino-1-(3-methylphenyl)butyl]pyrrolidine-3,4-diol
CID 106667892
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
1-[2-amino-1-(3-methoxyphenyl)butyl]pyrrolidine-3,4-diol
CID 106667955
1-(3-chlorophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)butan-2-amine
CID 66393212
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-bromophenyl)butan-2-amine
CID 115559123
3-(4-butan-2-ylpiperazin-1-yl)-1-(3-fluorophenyl)propan-1-amine
CID 62774063
(1S)-1-(3-fluorophenyl)butan-1-amine
CID 78961002
1-(4-bromothiophen-2-yl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine
CID 114537167

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine?
The IUPAC name of 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine (CID 114537081) is 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine.
What is the SMILES notation for 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine?
The canonical SMILES for 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine is CCC(N)C(c1cccc(F)c1)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine?
The InChIKey is WNVBZOZNTDPRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3/c1-5-16(19)17(14-7-6-8-15(18)9-14)21-10-12(2)20(4)13(3)11-21/h6-9,12-13,16-17H,5,10-11,19H2,1-4H3.
What are the key properties of 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine?
1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine has a molecular weight of 293.43 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-1-(3,4,5-trimethylpiperazin-1-yl)butan-2-amine is sourced from PubChem (CID 114537081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).