2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol

C22H29ClN2O — CID 23723552

IUPAC2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
SMILESCN(Cc1ccccc1O)CC1CCCN(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H29ClN2O/c1-24(17-20-6-2-3-7-22(20)26)15-19-5-4-13-25(16-19)14-12-18-8-10-21(23)11-9-18/h2-3,6-11,19,26H,4-5,12-17H2,1H3
InChIKeyBAZWCZPZUVYXBB-UHFFFAOYSA-N
MW372.94 g/mol
LogP4.43
Rot. Bonds7

About 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol

2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol (PubChem CID 23723552) has the molecular formula C22H29ClN2O and a molecular weight of 372.94 g/mol. Its IUPAC name is 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
PubChem CID23723552
Molecular FormulaC22H29ClN2O
Molecular Weight372.94 g/mol
Exact Mass372.20
IUPAC Name2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol
SMILESCN(Cc1ccccc1O)CC1CCCN(CCc2ccc(Cl)cc2)C1
InChIInChI=1S/C22H29ClN2O/c1-24(17-20-6-2-3-7-22(20)26)15-19-5-4-13-25(16-19)14-12-18-8-10-21(23)11-9-18/h2-3,6-11,19,26H,4-5,12-17H2,1H3
InChIKeyBAZWCZPZUVYXBB-UHFFFAOYSA-N
XLogP4.43
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 54.43
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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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol?
The IUPAC name of 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol (CID 23723552) is 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol.
What is the SMILES notation for 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol?
The canonical SMILES for 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol is CN(Cc1ccccc1O)CC1CCCN(CCc2ccc(Cl)cc2)C1.
What is the InChIKey of 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol?
The InChIKey is BAZWCZPZUVYXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O/c1-24(17-20-6-2-3-7-22(20)26)15-19-5-4-13-25(16-19)14-12-18-8-10-21(23)11-9-18/h2-3,6-11,19,26H,4-5,12-17H2,1H3.
What are the key properties of 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol?
2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol has a molecular weight of 372.94 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[2-(4-chlorophenyl)ethyl]piperidin-3-yl]methyl-methylamino]methyl]phenol is sourced from PubChem (CID 23723552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).