1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine

C16H25ClN2 — CID 171281403

IUPAC1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine
SMILESCc1cc(Cl)ccc1[C@H](CC(C)C)N1CCNCC1
InChIInChI=1S/C16H25ClN2/c1-12(2)10-16(19-8-6-18-7-9-19)15-5-4-14(17)11-13(15)3/h4-5,11-12,16,18H,6-10H2,1-3H3/t16-/m0/s1
InChIKeyZLDAFSFTVSHZMN-INIZCTEOSA-N
MW280.84 g/mol
LogP3.64
Rot. Bonds4

About 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine

1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine (PubChem CID 171281403) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine
PubChem CID171281403
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine
SMILESCc1cc(Cl)ccc1[C@H](CC(C)C)N1CCNCC1
InChIInChI=1S/C16H25ClN2/c1-12(2)10-16(19-8-6-18-7-9-19)15-5-4-14(17)11-13(15)3/h4-5,11-12,16,18H,6-10H2,1-3H3/t16-/m0/s1
InChIKeyZLDAFSFTVSHZMN-INIZCTEOSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2,5-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171275949
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171169098
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
CID 171294005
1-[(1R)-1-(4-chloro-2-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172615
1-[(1S)-1-(4-chloro-2-methylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303000
1-[(1S)-1-(2-fluoro-5-iodophenyl)-3-methylbutyl]piperazine
CID 171167786
1-[(1R)-1-(2-bromo-4-methylphenyl)-3-methylbutyl]piperazine
CID 171288132
1-[(1R)-1-(3-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286241
2,3-difluoro-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171297587
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
1-[(1S)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171177581
1-[(1R)-1-(4-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171180965

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine (CID 171281403) is 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine is Cc1cc(Cl)ccc1[C@H](CC(C)C)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine?
The InChIKey is ZLDAFSFTVSHZMN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-12(2)10-16(19-8-6-18-7-9-19)15-5-4-14(17)11-13(15)3/h4-5,11-12,16,18H,6-10H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine?
1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine has a molecular weight of 280.84 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-2-methylphenyl)-3-methylbutyl]piperazine is sourced from PubChem (CID 171281403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).