1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine

C21H28N2O — CID 171305102

IUPAC1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine
SMILESCCC(C)[C@@H](c1cccc(Oc2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C21H28N2O/c1-3-17(2)21(23-14-12-22-13-15-23)18-8-7-11-20(16-18)24-19-9-5-4-6-10-19/h4-11,16-17,21-22H,3,12-15H2,1-2H3/t17?,21-/m0/s1
InChIKeyMIQSSYAQVLUGAH-LFABVHOISA-N
MW324.47 g/mol
LogP4.47
Rot. Bonds6

About 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine

1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine (PubChem CID 171305102) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine
PubChem CID171305102
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine
SMILESCCC(C)[C@@H](c1cccc(Oc2ccccc2)c1)N1CCNCC1
InChIInChI=1S/C21H28N2O/c1-3-17(2)21(23-14-12-22-13-15-23)18-8-7-11-20(16-18)24-19-9-5-4-6-10-19/h4-11,16-17,21-22H,3,12-15H2,1-2H3/t17?,21-/m0/s1
InChIKeyMIQSSYAQVLUGAH-LFABVHOISA-N
XLogP4.47
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3-methoxyphenyl)-2-methylbutyl]piperazine
CID 171304320
1-[(1R)-2-methyl-1-naphthalen-2-ylbutyl]piperazine
CID 171304370
1-[(1S)-1-(3-fluorophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305039
1-[(1S)-3-fluoro-1-(3-phenoxyphenyl)propyl]piperazine;hydrochloride
CID 171163278
1-[(4-methoxyphenyl)-(3-phenoxyphenyl)methyl]piperazine
CID 3878375
1-[(1S)-1-(2,6-dimethylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305273
(3S)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305866
(3R)-3-(3-phenoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306611
1-[(1S)-1-(3,4-dibromophenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305673
1-[1-[(3-phenoxyphenyl)methoxy]ethyl]piperazine
CID 67898623
1-[(3-phenoxyphenyl)-pyridin-3-ylmethyl]piperazine
CID 4209261
1-[(1R)-1-(3-phenoxyphenyl)pent-4-enyl]piperazine
CID 171286987

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine?
The IUPAC name of 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine (CID 171305102) is 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine.
What is the SMILES notation for 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine?
The canonical SMILES for 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine is CCC(C)[C@@H](c1cccc(Oc2ccccc2)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine?
The InChIKey is MIQSSYAQVLUGAH-LFABVHOISA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-17(2)21(23-14-12-22-13-15-23)18-8-7-11-20(16-18)24-19-9-5-4-6-10-19/h4-11,16-17,21-22H,3,12-15H2,1-2H3/t17?,21-/m0/s1.
What are the key properties of 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine?
1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine has a molecular weight of 324.47 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-methyl-1-(3-phenoxyphenyl)butyl]piperazine is sourced from PubChem (CID 171305102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).