2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C16H27Cl3N2O2 — CID 171296208

IUPAC2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](CC(C)C)N2CCNCC2)cc(Cl)c1O.Cl.Cl
InChIInChI=1S/C16H25ClN2O2.2ClH/c1-11(2)8-14(19-6-4-18-5-7-19)12-9-13(17)16(20)15(10-12)21-3;;/h9-11,14,18,20H,4-8H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyVTJKXIXXESABOF-FMOMHUKBSA-N
MW385.76 g/mol
LogP3.89
Rot. Bonds5

About 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171296208) has the molecular formula C16H27Cl3N2O2 and a molecular weight of 385.76 g/mol. Its IUPAC name is 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171296208
Molecular FormulaC16H27Cl3N2O2
Molecular Weight385.76 g/mol
Exact Mass384.11
IUPAC Name2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCOc1cc([C@@H](CC(C)C)N2CCNCC2)cc(Cl)c1O.Cl.Cl
InChIInChI=1S/C16H25ClN2O2.2ClH/c1-11(2)8-14(19-6-4-18-5-7-19)12-9-13(17)16(20)15(10-12)21-3;;/h9-11,14,18,20H,4-8H2,1-3H3;2*1H/t14-;;/m1../s1
InChIKeyVTJKXIXXESABOF-FMOMHUKBSA-N
XLogP3.89
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;hydrochloride
CID 171182151
(3S)-3-(3-chloro-4-hydroxy-5-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306414
2-chloro-6-methoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304123
1-[(1S)-1-(4-chloro-3-methoxyphenyl)-3-methylbutyl]piperazine
CID 171281094
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
2-chloro-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol;dihydrochloride
CID 171296210
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
2-chloro-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-methoxyphenol;dihydrochloride
CID 171296192
2,6-dimethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171168552
2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171286402
2-chloro-6-methoxy-4-[(S)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171296198

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171296208) is 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is COc1cc([C@@H](CC(C)C)N2CCNCC2)cc(Cl)c1O.Cl.Cl.
What is the InChIKey of 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is VTJKXIXXESABOF-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H25ClN2O2.2ClH/c1-11(2)8-14(19-6-4-18-5-7-19)12-9-13(17)16(20)15(10-12)21-3;;/h9-11,14,18,20H,4-8H2,1-3H3;2*1H/t14-;;/m1../s1.
What are the key properties of 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 385.76 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171296208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).