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

C16H26N2O — CID 171305570

IUPAC2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCCC(C)[C@@H](c1cccc(C)c1O)N1CCNCC1
InChIInChI=1S/C16H26N2O/c1-4-12(2)15(18-10-8-17-9-11-18)14-7-5-6-13(3)16(14)19/h5-7,12,15,17,19H,4,8-11H2,1-3H3/t12?,15-/m0/s1
InChIKeyBRRVEAQEIDFKQB-CVRLYYSRSA-N
MW262.40 g/mol
LogP2.69
Rot. Bonds4

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

2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171305570) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171305570
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCCC(C)[C@@H](c1cccc(C)c1O)N1CCNCC1
InChIInChI=1S/C16H26N2O/c1-4-12(2)15(18-10-8-17-9-11-18)14-7-5-6-13(3)16(14)19/h5-7,12,15,17,19H,4,8-11H2,1-3H3/t12?,15-/m0/s1
InChIKeyBRRVEAQEIDFKQB-CVRLYYSRSA-N
XLogP2.69
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.69
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-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305294
1-[(1S)-2-methyl-1-(2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171305477
2-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171304356
1-[(1S)-1-(2,6-dimethylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305273
1-[(1R)-1-(2-iodophenyl)-2-methylbutyl]piperazine
CID 171304736
2-methyl-6-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171281836
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452
1-[(1S)-2-methyl-1-(4-methylnaphthalen-1-yl)butyl]piperazine
CID 171305440
2,6-dimethyl-4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304539
2-methyl-6-[(1S)-1-piperazin-1-ylpentyl]phenol
CID 171309515

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol (CID 171305570) is 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol is CCC(C)[C@@H](c1cccc(C)c1O)N1CCNCC1.
What is the InChIKey of 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is BRRVEAQEIDFKQB-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H26N2O/c1-4-12(2)15(18-10-8-17-9-11-18)14-7-5-6-13(3)16(14)19/h5-7,12,15,17,19H,4,8-11H2,1-3H3/t12?,15-/m0/s1.
What are the key properties of 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol has a molecular weight of 262.40 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171305570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).