6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride

C16H25Cl3N2O2 — CID 171298612

IUPAC6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride
SMILESCOc1ccc(Cl)c(O)c1[C@H](C1CCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23ClN2O2.2ClH/c1-21-13-6-5-12(17)16(20)14(13)15(11-3-2-4-11)19-9-7-18-8-10-19;;/h5-6,11,15,18,20H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyYNJOBLKDLCIHAM-CKUXDGONSA-N
MW383.75 g/mol
LogP3.64
Rot. Bonds4

About 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride

6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride (PubChem CID 171298612) has the molecular formula C16H25Cl3N2O2 and a molecular weight of 383.75 g/mol. Its IUPAC name is 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride.

Molecular Properties

Compound Name6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride
PubChem CID171298612
Molecular FormulaC16H25Cl3N2O2
Molecular Weight383.75 g/mol
Exact Mass382.10
IUPAC Name6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride
SMILESCOc1ccc(Cl)c(O)c1[C@H](C1CCC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23ClN2O2.2ClH/c1-21-13-6-5-12(17)16(20)14(13)15(11-3-2-4-11)19-9-7-18-8-10-19;;/h5-6,11,15,18,20H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyYNJOBLKDLCIHAM-CKUXDGONSA-N
XLogP3.64
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.75
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-3-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298619
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
2-chloro-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-methoxyphenol;dihydrochloride
CID 171296192
6-bromo-3-chloro-2-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol
CID 171299930
3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171297931
1-[(S)-(5-chloro-2-methoxyphenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171283371
3-bromo-6-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171298660
6-chloro-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3-nitrophenol
CID 171301734
3-bromo-6-methoxy-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301139
1-[(R)-(2-chloro-3,4-dimethoxyphenyl)-cyclopentylmethyl]piperazine
CID 171288017
1-[(S)-cyclopentyl-(2,6-difluoro-3-methoxyphenyl)methyl]piperazine
CID 171167774

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride?
The IUPAC name of 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride (CID 171298612) is 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride.
What is the SMILES notation for 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride?
The canonical SMILES for 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride is COc1ccc(Cl)c(O)c1[C@H](C1CCC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride?
The InChIKey is YNJOBLKDLCIHAM-CKUXDGONSA-N. The full InChI is InChI=1S/C16H23ClN2O2.2ClH/c1-21-13-6-5-12(17)16(20)14(13)15(11-3-2-4-11)19-9-7-18-8-10-19;;/h5-6,11,15,18,20H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride?
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride has a molecular weight of 383.75 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-methoxyphenol;dihydrochloride is sourced from PubChem (CID 171298612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).