3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol

C16H26N2O2 — CID 171305112

IUPAC3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCCC(C)[C@@H](c1ccc(O)cc1OC)N1CCNCC1
InChIInChI=1S/C16H26N2O2/c1-4-12(2)16(18-9-7-17-8-10-18)14-6-5-13(19)11-15(14)20-3/h5-6,11-12,16-17,19H,4,7-10H2,1-3H3/t12?,16-/m0/s1
InChIKeyBNQBEJXUXUBZBE-INSVYWFGSA-N
MW278.40 g/mol
LogP2.39
Rot. Bonds5

About 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol

3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol (PubChem CID 171305112) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
PubChem CID171305112
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
SMILESCCC(C)[C@@H](c1ccc(O)cc1OC)N1CCNCC1
InChIInChI=1S/C16H26N2O2/c1-4-12(2)16(18-9-7-17-8-10-18)14-6-5-13(19)11-15(14)20-3/h5-6,11-12,16-17,19H,4,7-10H2,1-3H3/t12?,16-/m0/s1
InChIKeyBNQBEJXUXUBZBE-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

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Related Compounds

4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]benzene-1,3-diol;dihydrochloride
CID 171304317
1-[(1R)-2-methyl-1-(2,3,4-trimethoxyphenyl)butyl]piperazine
CID 171304304
3-methoxy-4-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171274515
2,6-dimethoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305069
1-[(1R)-1-[2-methoxy-4-(trifluoromethoxy)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171304949
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304943
3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305381
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171168741
4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol
CID 171178711
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305702
2-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171304356
4-[(1R)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304229

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol (CID 171305112) is 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol is CCC(C)[C@@H](c1ccc(O)cc1OC)N1CCNCC1.
What is the InChIKey of 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
The InChIKey is BNQBEJXUXUBZBE-INSVYWFGSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-12(2)16(18-9-7-17-8-10-18)14-6-5-13(19)11-15(14)20-3/h5-6,11-12,16-17,19H,4,7-10H2,1-3H3/t12?,16-/m0/s1.
What are the key properties of 3-methoxy-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol?
3-methoxy-4-[(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-4-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171305112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).