2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol

C18H21ClN2O — CID 783699

IUPAC2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21ClN2O/c19-17-6-7-18(22)16(12-17)14-21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
InChIKeyCLNLJBXCSNSBRR-UHFFFAOYSA-N
MW316.83 g/mol
LogP3.36
Rot. Bonds4

About 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol

2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol (PubChem CID 783699) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol
PubChem CID783699
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol
SMILESOc1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21ClN2O/c19-17-6-7-18(22)16(12-17)14-21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2
InChIKeyCLNLJBXCSNSBRR-UHFFFAOYSA-N
XLogP3.36
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(Benzylamino)ethyl]-4-chlorophenol
CID 2948608
4-Chloro-2-(thiomorpholin-4-ylmethyl)phenol
CID 24851002
4-Chloro-2-[(dimethylamino)methyl]phenol
CID 308174
2,4-Dichloro-6-[(4-ethyl-1-piperazinyl)methyl]phenol
CID 783303
2-[(4-Benzylpiperazin-1-yl)methyl]-4,6-dichlorophenol
CID 1376190
Cambridge id 5431283
CID 2846175
4-Chloro-2-[1-(4-morpholinyl)-3-phenyl-2-propyn-1-yl]phenol
CID 2865666
4-Bromo-2-{[4-(4-chlorobenzyl)piperazin-1-yl]methyl}phenol
CID 2887065
4-Chloro-2-{[(4-chlorobenzyl)amino]methyl}phenol
CID 25162918
4-Chloro-2-{[(2-chlorobenzyl)amino]methyl}phenol
CID 28446963
4-Chloro-2-[[9-(cyclobutylmethyl)-2,9-diazaspiro[4.5]decan-2-yl]methyl]phenol
CID 44522114
2-[[4-(2-Benzhydryloxyethyl)piperidin-1-yl]methyl]-4-chlorophenol
CID 44529529

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol?
The IUPAC name of 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol (CID 783699) is 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol is Oc1ccc(Cl)cc1CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol?
The InChIKey is CLNLJBXCSNSBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O/c19-17-6-7-18(22)16(12-17)14-21-10-8-20(9-11-21)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2.
What are the key properties of 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol?
2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol has a molecular weight of 316.83 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylpiperazin-1-yl)methyl]-4-chlorophenol is sourced from PubChem (CID 783699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).