4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol

C14H21ClN2O — CID 3574236

IUPAC4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
SMILESCN1CCC(N(C)Cc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C14H21ClN2O/c1-16-7-5-13(6-8-16)17(2)10-11-9-12(15)3-4-14(11)18/h3-4,9,13,18H,5-8,10H2,1-2H3
InChIKeyCJQDFRPOAMYCKL-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.57
Rot. Bonds3

About 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol

4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol (PubChem CID 3574236) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
PubChem CID3574236
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol
SMILESCN1CCC(N(C)Cc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C14H21ClN2O/c1-16-7-5-13(6-8-16)17(2)10-11-9-12(15)3-4-14(11)18/h3-4,9,13,18H,5-8,10H2,1-2H3
InChIKeyCJQDFRPOAMYCKL-UHFFFAOYSA-N
XLogP2.57
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.57
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 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol (CID 3574236) is 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol is CN1CCC(N(C)Cc2cc(Cl)ccc2O)CC1.
What is the InChIKey of 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol?
The InChIKey is CJQDFRPOAMYCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-16-7-5-13(6-8-16)17(2)10-11-9-12(15)3-4-14(11)18/h3-4,9,13,18H,5-8,10H2,1-2H3.
What are the key properties of 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol?
4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol has a molecular weight of 268.79 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 3574236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).