3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C16H28Cl2N2O2 — CID 171274515

IUPAC3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc(O)ccc1[C@H](CC(C)C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2O2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)14-5-4-13(19)11-16(14)20-3;;/h4-5,11-12,15,17,19H,6-10H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyPHTPOKFEKMTHIY-CKUXDGONSA-N
MW351.32 g/mol
LogP3.24
Rot. Bonds5

About 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171274515) has the molecular formula C16H28Cl2N2O2 and a molecular weight of 351.32 g/mol. Its IUPAC name is 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171274515
Molecular FormulaC16H28Cl2N2O2
Molecular Weight351.32 g/mol
Exact Mass350.15
IUPAC Name3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc(O)ccc1[C@H](CC(C)C)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H26N2O2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)14-5-4-13(19)11-16(14)20-3;;/h4-5,11-12,15,17,19H,6-10H2,1-3H3;2*1H/t15-;;/m0../s1
InChIKeyPHTPOKFEKMTHIY-CKUXDGONSA-N
XLogP3.24
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171168741
1-[(1S)-1-(2,4-dimethoxyphenyl)-3-methylbutyl]piperazine
CID 95493723
4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171274045
3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171287149
1-[(1R)-1-[2-methoxy-4-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171297006
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
3-methoxy-4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171274519
3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305112
1-[(1S)-3-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
CID 171273831
1-[(1S)-1-(2,5-dimethoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171274130

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171274515) is 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is COc1cc(O)ccc1[C@H](CC(C)C)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is PHTPOKFEKMTHIY-CKUXDGONSA-N. The full InChI is InChI=1S/C16H26N2O2.2ClH/c1-12(2)10-15(18-8-6-17-7-9-18)14-5-4-13(19)11-16(14)20-3;;/h4-5,11-12,15,17,19H,6-10H2,1-3H3;2*1H/t15-;;/m0../s1.
What are the key properties of 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 351.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171274515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).