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

C16H26N2O2 — CID 171305702

IUPAC3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCCC(C)[C@@H](c1c(O)cccc1OC)N1CCNCC1
InChIInChI=1S/C16H26N2O2/c1-4-12(2)16(18-10-8-17-9-11-18)15-13(19)6-5-7-14(15)20-3/h5-7,12,16-17,19H,4,8-11H2,1-3H3/t12?,16-/m0/s1
InChIKeyVMQXVEXRRRMOEJ-INSVYWFGSA-N
MW278.40 g/mol
LogP2.39
Rot. Bonds5

About 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol

3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171305702) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171305702
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCCC(C)[C@@H](c1c(O)cccc1OC)N1CCNCC1
InChIInChI=1S/C16H26N2O2/c1-4-12(2)16(18-10-8-17-9-11-18)15-13(19)6-5-7-14(15)20-3/h5-7,12,16-17,19H,4,8-11H2,1-3H3/t12?,16-/m0/s1
InChIKeyVMQXVEXRRRMOEJ-INSVYWFGSA-N
XLogP2.39
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.39
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

3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305381
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171167951
3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167936
3-[(1S)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171305124
3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305112
1-[(1S)-1-(2,6-dimethylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305273
2-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171304356
3-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171304359
2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305069
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171284147
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride
CID 171284148

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol (CID 171305702) is 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol is CCC(C)[C@@H](c1c(O)cccc1OC)N1CCNCC1.
What is the InChIKey of 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is VMQXVEXRRRMOEJ-INSVYWFGSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-12(2)16(18-10-8-17-9-11-18)15-13(19)6-5-7-14(15)20-3/h5-7,12,16-17,19H,4,8-11H2,1-3H3/t12?,16-/m0/s1.
What are the key properties of 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol has a molecular weight of 278.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171305702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).