(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine

C16H27N3OS — CID 22689717

IUPAC(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine
SMILESCOc1ccccc1N1CCN(C[C@@H](N)CCSC)CC1
InChIInChI=1S/C16H27N3OS/c1-20-16-6-4-3-5-15(16)19-10-8-18(9-11-19)13-14(17)7-12-21-2/h3-6,14H,7-13,17H2,1-2H3/t14-/m0/s1
InChIKeyPXUHXKITWYZGDU-AWEZNQCLSA-N
MW309.48 g/mol
LogP1.90
Rot. Bonds7

About (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine

(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine (PubChem CID 22689717) has the molecular formula C16H27N3OS and a molecular weight of 309.48 g/mol. Its IUPAC name is (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine
PubChem CID22689717
Molecular FormulaC16H27N3OS
Molecular Weight309.48 g/mol
Exact Mass309.19
IUPAC Name(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine
SMILESCOc1ccccc1N1CCN(C[C@@H](N)CCSC)CC1
InChIInChI=1S/C16H27N3OS/c1-20-16-6-4-3-5-15(16)19-10-8-18(9-11-19)13-14(17)7-12-21-2/h3-6,14H,7-13,17H2,1-2H3/t14-/m0/s1
InChIKeyPXUHXKITWYZGDU-AWEZNQCLSA-N
XLogP1.90
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methylbutan-2-amine
CID 43199804
(2R)-1-(4-methoxyphenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-amine
CID 70121693
(2R)-2-fluoro-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 86339195
2-[4-(2-methoxyphenyl)piperazin-1-yl]-1-pyridin-2-ylethanamine
CID 56986560
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N,2-dimethylpropan-1-amine
CID 62418788
methyl 3-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylpropanoate
CID 19433554
2-amino-1-(4-fluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 70470498
1-(dimethylamino)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 18714192
1-[4-(2-methoxyphenyl)piperazin-1-yl]octan-2-ol
CID 110181232
1-[4-(2-methoxyphenyl)piperazin-1-yl]hex-5-en-2-ol
CID 3750873
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine (CID 22689717) is (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine is COc1ccccc1N1CCN(C[C@@H](N)CCSC)CC1.
What is the InChIKey of (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine?
The InChIKey is PXUHXKITWYZGDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27N3OS/c1-20-16-6-4-3-5-15(16)19-10-8-18(9-11-19)13-14(17)7-12-21-2/h3-6,14H,7-13,17H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine?
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine has a molecular weight of 309.48 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 22689717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).