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

C16H25ClN2O — CID 171281094

IUPAC1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
SMILESCOc1cc([C@H](CC(C)C)N2CCNCC2)ccc1Cl
InChIInChI=1S/C16H25ClN2O/c1-12(2)10-15(19-8-6-18-7-9-19)13-4-5-14(17)16(11-13)20-3/h4-5,11-12,15,18H,6-10H2,1-3H3/t15-/m0/s1
InChIKeySAWKSRGDHGDDOG-HNNXBMFYSA-N
MW296.84 g/mol
LogP3.34
Rot. Bonds5

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

1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine (PubChem CID 171281094) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
PubChem CID171281094
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
SMILESCOc1cc([C@H](CC(C)C)N2CCNCC2)ccc1Cl
InChIInChI=1S/C16H25ClN2O/c1-12(2)10-15(19-8-6-18-7-9-19)13-4-5-14(17)16(11-13)20-3/h4-5,11-12,15,18H,6-10H2,1-3H3/t15-/m0/s1
InChIKeySAWKSRGDHGDDOG-HNNXBMFYSA-N
XLogP3.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine
CID 171281064
1-[(1S)-1-(3-bromo-4-methoxyphenyl)-3-methylbutyl]piperazine
CID 171278085
2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296208
1-[(1S)-1-(4-chloro-3-methoxyphenyl)hexyl]piperazine
CID 171309433
1-[(1S)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine
CID 171165767
1-[(1S)-1-(3,4-dimethylphenyl)-3-methylbutyl]piperazine
CID 95467094
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171171119
1-[(1R)-3-methyl-1-(4-propan-2-ylphenyl)butyl]piperazine;dihydrochloride
CID 171286892
1-[(1R)-1-(3-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286241
1-[1-(3,4-difluorophenyl)-3-methylbutyl]piperazine
CID 82305169
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine (CID 171281094) is 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine is COc1cc([C@H](CC(C)C)N2CCNCC2)ccc1Cl.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine?
The InChIKey is SAWKSRGDHGDDOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-12(2)10-15(19-8-6-18-7-9-19)13-4-5-14(17)16(11-13)20-3/h4-5,11-12,15,18H,6-10H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine?
1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine has a molecular weight of 296.84 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine is sourced from PubChem (CID 171281094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).