2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol

C15H23ClN2O — CID 171305294

IUPAC2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCCC(C)[C@@H](c1cccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C15H23ClN2O/c1-3-11(2)14(18-9-7-17-8-10-18)12-5-4-6-13(16)15(12)19/h4-6,11,14,17,19H,3,7-10H2,1-2H3/t11?,14-/m0/s1
InChIKeyVAMCRIZCLURKTE-IAXJKZSUSA-N
MW282.81 g/mol
LogP3.04
Rot. Bonds4

About 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol

2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171305294) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171305294
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCCC(C)[C@@H](c1cccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C15H23ClN2O/c1-3-11(2)14(18-9-7-17-8-10-18)12-5-4-6-13(16)15(12)19/h4-6,11,14,17,19H,3,7-10H2,1-2H3/t11?,14-/m0/s1
InChIKeyVAMCRIZCLURKTE-IAXJKZSUSA-N
XLogP3.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171305124
3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171304359
2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305570
2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
CID 171277444
2-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171304356
1-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736
1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171305477
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
2-chloro-6-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171183032
1-[(1R)-2-methyl-1-(2,3,5-trichlorophenyl)butyl]piperazine
CID 171304852
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171304317
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304391

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol (CID 171305294) is 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol is CCC(C)[C@@H](c1cccc(Cl)c1O)N1CCNCC1.
What is the InChIKey of 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is VAMCRIZCLURKTE-IAXJKZSUSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-3-11(2)14(18-9-7-17-8-10-18)12-5-4-6-13(16)15(12)19/h4-6,11,14,17,19H,3,7-10H2,1-2H3/t11?,14-/m0/s1.
What are the key properties of 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol has a molecular weight of 282.81 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171305294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).