4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

C17H30Cl2N2O — CID 171310034

IUPAC4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCc1ccc(O)c([C@H](CCC(C)C)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H28N2O.2ClH/c1-13(2)4-6-16(19-10-8-18-9-11-19)15-12-14(3)5-7-17(15)20;;/h5,7,12-13,16,18,20H,4,6,8-11H2,1-3H3;2*1H/t16-;;/m0../s1
InChIKeyFFJCZBZFMILNJJ-SQKCAUCHSA-N
MW349.35 g/mol
LogP3.93
Rot. Bonds5

About 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride

4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (PubChem CID 171310034) has the molecular formula C17H30Cl2N2O and a molecular weight of 349.35 g/mol. Its IUPAC name is 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.

Molecular Properties

Compound Name4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
PubChem CID171310034
Molecular FormulaC17H30Cl2N2O
Molecular Weight349.35 g/mol
Exact Mass348.17
IUPAC Name4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
SMILESCc1ccc(O)c([C@H](CCC(C)C)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H28N2O.2ClH/c1-13(2)4-6-16(19-10-8-18-9-11-19)15-12-14(3)5-7-17(15)20;;/h5,7,12-13,16,18,20H,4,6,8-11H2,1-3H3;2*1H/t16-;;/m0../s1
InChIKeyFFJCZBZFMILNJJ-SQKCAUCHSA-N
XLogP3.93
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.93
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

2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
5-bromo-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310144
1-[(1R)-4-methyl-1-(2,4,6-trimethylphenyl)pentyl]piperazine;dihydrochloride
CID 171310942
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
(3R)-3-(2,5-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189349
3-fluoro-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310658
2-ethoxy-4-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310734
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
4-bromo-2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171285516

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The IUPAC name of 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride (CID 171310034) is 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride.
What is the SMILES notation for 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The canonical SMILES for 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is Cc1ccc(O)c([C@H](CCC(C)C)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
The InChIKey is FFJCZBZFMILNJJ-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H28N2O.2ClH/c1-13(2)4-6-16(19-10-8-18-9-11-19)15-12-14(3)5-7-17(15)20;;/h5,7,12-13,16,18,20H,4,6,8-11H2,1-3H3;2*1H/t16-;;/m0../s1.
What are the key properties of 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride?
4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride has a molecular weight of 349.35 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride is sourced from PubChem (CID 171310034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).