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

C13H19ClN2O — CID 118140383

IUPAC5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
SMILESCN1CCC(NCc2ccc(Cl)cc2O)CC1
InChIInChI=1S/C13H19ClN2O/c1-16-6-4-12(5-7-16)15-9-10-2-3-11(14)8-13(10)17/h2-3,8,12,15,17H,4-7,9H2,1H3
InChIKeyKUBZDRPTTRPCNL-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.23
Rot. Bonds3

About 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol

5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol (PubChem CID 118140383) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
PubChem CID118140383
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
SMILESCN1CCC(NCc2ccc(Cl)cc2O)CC1
InChIInChI=1S/C13H19ClN2O/c1-16-6-4-12(5-7-16)15-9-10-2-3-11(14)8-13(10)17/h2-3,8,12,15,17H,4-7,9H2,1H3
InChIKeyKUBZDRPTTRPCNL-UHFFFAOYSA-N
XLogP2.23
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

4,5-difluoro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol
CID 138048351
N-[(2-fluoro-4-methylphenyl)methyl]-1-methylpiperidin-4-amine
CID 70653063
N-[(4-amino-2-fluorophenyl)methyl]-1-methylpiperidin-4-amine
CID 70652812
6-[[(1-methylpiperidin-4-yl)amino]methyl]-1,3-benzodioxol-5-ol
CID 55012876
N-[[4-(4-chlorophenyl)phenyl]methyl]-1-methylpiperidin-4-amine
CID 23614409
N-[(5-bromo-2-fluorophenyl)methyl]-1-methylazepan-4-amine
CID 65070645
N-[(2-cyclopropyl-4-fluorophenyl)methyl]-1-methylpiperidin-4-amine
CID 146882665
4-chloro-2-[[(1,2-dimethylpiperidin-4-yl)amino]methyl]phenol
CID 79032255
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
1-(2-aminoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-amine
CID 117044801
N-[(3-chlorophenyl)methyl]-1-methylazepan-4-amine
CID 65070501
N-[(2,6-dichlorophenyl)methyl]-1-methylpiperidin-4-amine
CID 43215915

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol?
The IUPAC name of 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol (CID 118140383) is 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol.
What is the SMILES notation for 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol?
The canonical SMILES for 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol is CN1CCC(NCc2ccc(Cl)cc2O)CC1.
What is the InChIKey of 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol?
The InChIKey is KUBZDRPTTRPCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-16-6-4-12(5-7-16)15-9-10-2-3-11(14)8-13(10)17/h2-3,8,12,15,17H,4-7,9H2,1H3.
What are the key properties of 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol?
5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol has a molecular weight of 254.76 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(1-methylpiperidin-4-yl)amino]methyl]phenol is sourced from PubChem (CID 118140383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).