4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol

C16H24N2O — CID 171288282

IUPAC4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@H](c1cc(C)ccc1O)N1CCNCC1
InChIInChI=1S/C16H24N2O/c1-12(2)10-15(18-8-6-17-7-9-18)14-11-13(3)4-5-16(14)19/h4-5,11,15,17,19H,1,6-10H2,2-3H3/t15-/m1/s1
InChIKeyNSISVHIICACMBL-OAHLLOKOSA-N
MW260.38 g/mol
LogP2.61
Rot. Bonds4

About 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol

4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (PubChem CID 171288282) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
PubChem CID171288282
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
SMILESC=C(C)C[C@H](c1cc(C)ccc1O)N1CCNCC1
InChIInChI=1S/C16H24N2O/c1-12(2)10-15(18-8-6-17-7-9-18)14-11-13(3)4-5-16(14)19/h4-5,11,15,17,19H,1,6-10H2,2-3H3/t15-/m1/s1
InChIKeyNSISVHIICACMBL-OAHLLOKOSA-N
XLogP2.61
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2,5-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171283999
1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171289562
4-bromo-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171272893
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310034
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171275277
1-[(1R)-3-methyl-1-(2,4,6-trimethylphenyl)but-3-enyl]piperazine
CID 171290602
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The IUPAC name of 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol (CID 171288282) is 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol.
What is the SMILES notation for 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The canonical SMILES for 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is C=C(C)C[C@H](c1cc(C)ccc1O)N1CCNCC1.
What is the InChIKey of 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
The InChIKey is NSISVHIICACMBL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H24N2O/c1-12(2)10-15(18-8-6-17-7-9-18)14-11-13(3)4-5-16(14)19/h4-5,11,15,17,19H,1,6-10H2,2-3H3/t15-/m1/s1.
What are the key properties of 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol?
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol has a molecular weight of 260.38 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol is sourced from PubChem (CID 171288282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).