2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol

C17H28N2O3 — CID 15232152

IUPAC2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
SMILESCOc1ccc(CN2CCN(CC(C)C)CC2)c(O)c1OC
InChIInChI=1S/C17H28N2O3/c1-13(2)11-18-7-9-19(10-8-18)12-14-5-6-15(21-3)17(22-4)16(14)20/h5-6,13,20H,7-12H2,1-4H3
InChIKeyPIDWGMLLXOEVDW-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.18
Rot. Bonds6

About 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol

2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol (PubChem CID 15232152) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol.

Molecular Properties

Compound Name2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
PubChem CID15232152
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
SMILESCOc1ccc(CN2CCN(CC(C)C)CC2)c(O)c1OC
InChIInChI=1S/C17H28N2O3/c1-13(2)11-18-7-9-19(10-8-18)12-14-5-6-15(21-3)17(22-4)16(14)20/h5-6,13,20H,7-12H2,1-4H3
InChIKeyPIDWGMLLXOEVDW-UHFFFAOYSA-N
XLogP2.18
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol;dihydrochloride
CID 3049530
2,3-dimethoxy-6-[(4-octadecylpiperazin-1-yl)methyl]phenol
CID 15232155
4-[2-hydroxy-3-[4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazin-1-yl]propyl]sulfanyl-2,3,6-trimethylphenol
CID 19101669
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
3-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203196
2-methyl-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol
CID 112553363
1-[(2S)-butan-2-yl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 787037
(2R)-2-amino-4-methyl-1-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]pentan-1-one;dihydrochloride
CID 70457281
1-(4-methoxyphenoxy)-3-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 12902639
1-propyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 51073742
[4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbothioyl]sulfanyl 4-[(2,3,4-trimethoxyphenyl)methyl]piperazine-1-carbodithioate
CID 88521116

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol?
The IUPAC name of 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol (CID 15232152) is 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol.
What is the SMILES notation for 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol?
The canonical SMILES for 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol is COc1ccc(CN2CCN(CC(C)C)CC2)c(O)c1OC.
What is the InChIKey of 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol?
The InChIKey is PIDWGMLLXOEVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-13(2)11-18-7-9-19(10-8-18)12-14-5-6-15(21-3)17(22-4)16(14)20/h5-6,13,20H,7-12H2,1-4H3.
What are the key properties of 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol?
2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol has a molecular weight of 308.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-6-[[4-(2-methylpropyl)piperazin-1-yl]methyl]phenol is sourced from PubChem (CID 15232152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).