4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol

C13H19ClN2O — CID 63862971

IUPAC4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol
SMILESCC1CN(Cc2cc(Cl)ccc2O)CC(C)N1
InChIInChI=1S/C13H19ClN2O/c1-9-6-16(7-10(2)15-9)8-11-5-12(14)3-4-13(11)17/h3-5,9-10,15,17H,6-8H2,1-2H3
InChIKeyLTGGPBGPUYDDLZ-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.23
Rot. Bonds2

About 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol

4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol (PubChem CID 63862971) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol
PubChem CID63862971
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol
SMILESCC1CN(Cc2cc(Cl)ccc2O)CC(C)N1
InChIInChI=1S/C13H19ClN2O/c1-9-6-16(7-10(2)15-9)8-11-5-12(14)3-4-13(11)17/h3-5,9-10,15,17H,6-8H2,1-2H3
InChIKeyLTGGPBGPUYDDLZ-UHFFFAOYSA-N
XLogP2.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.23
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

4-cyclopropyl-2-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenol
CID 175933225
1-[(5-chloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65071786
2-[(4-amino-3-methylpiperidin-1-yl)methyl]-4-chlorophenol
CID 79879742
(3R)-1-[(5-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 96916148
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
4-chloro-2-(piperidin-1-ylmethyl)phenol;hydrochloride
CID 15576412
1-[(2,5-difluorophenyl)methyl]-3,5-dimethylpiperazine;hydrochloride
CID 119923904
4-chloro-2-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]phenol
CID 55167509
4-chloro-2-[(3-phenylpyrrolidin-1-yl)methyl]phenol
CID 82985685
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
4-chloro-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]aniline
CID 79582573
1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpiperazine
CID 63863135

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol (CID 63862971) is 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol is CC1CN(Cc2cc(Cl)ccc2O)CC(C)N1.
What is the InChIKey of 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol?
The InChIKey is LTGGPBGPUYDDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-9-6-16(7-10(2)15-9)8-11-5-12(14)3-4-13(11)17/h3-5,9-10,15,17H,6-8H2,1-2H3.
What are the key properties of 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol?
4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol has a molecular weight of 254.76 g/mol, XLogP of 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(3,5-dimethylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 63862971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).