2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol

C17H20ClN2O+ — CID 8529078

IUPAC2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H19ClN2O/c18-15-5-3-4-14(12-15)13-19-8-10-20(11-9-19)16-6-1-2-7-17(16)21/h1-7,12,21H,8-11,13H2/p+1
InChIKeyDBMKPGVZHJVPRP-UHFFFAOYSA-O
MW303.81 g/mol
LogP1.95
Rot. Bonds3

About 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol

2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol (PubChem CID 8529078) has the molecular formula C17H20ClN2O+ and a molecular weight of 303.81 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
PubChem CID8529078
Molecular FormulaC17H20ClN2O+
Molecular Weight303.81 g/mol
Exact Mass303.13
IUPAC Name2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C17H19ClN2O/c18-15-5-3-4-14(12-15)13-19-8-10-20(11-9-19)16-6-1-2-7-17(16)21/h1-7,12,21H,8-11,13H2/p+1
InChIKeyDBMKPGVZHJVPRP-UHFFFAOYSA-O
XLogP1.95
TPSA27.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.81
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8528521
1-[(3-chlorophenyl)methyl]-4-(4-fluorophenyl)piperazin-1-ium
CID 6939553
2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
CID 9028151
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]benzoate
CID 28801040
3-(3-chlorophenyl)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 134031560
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520
1-[(3-chlorophenyl)methyl]-4-(3-phenylpropyl)piperazine-1,4-diium
CID 6988360
1-(3-chlorophenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6939997
[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 3561585
N-[(4-chlorophenyl)methyl]-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2654793
1-[(3-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine-1,4-diium
CID 4744297
1-(2-methoxyphenyl)-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 6940048

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol (CID 8529078) is 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol is Oc1ccccc1N1CC[NH+](Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol?
The InChIKey is DBMKPGVZHJVPRP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN2O/c18-15-5-3-4-14(12-15)13-19-8-10-20(11-9-19)16-6-1-2-7-17(16)21/h1-7,12,21H,8-11,13H2/p+1.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol?
2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol has a molecular weight of 303.81 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol is sourced from PubChem (CID 8529078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).