4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol

C16H25ClN2O — CID 106625458

IUPAC4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
SMILESCCCN(Cc1cc(Cl)ccc1O)CC1CCCNC1
InChIInChI=1S/C16H25ClN2O/c1-2-8-19(11-13-4-3-7-18-10-13)12-14-9-15(17)5-6-16(14)20/h5-6,9,13,18,20H,2-4,7-8,10-12H2,1H3
InChIKeyUMCLREAOYYRNHO-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.26
Rot. Bonds6

About 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol

4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol (PubChem CID 106625458) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
PubChem CID106625458
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
SMILESCCCN(Cc1cc(Cl)ccc1O)CC1CCCNC1
InChIInChI=1S/C16H25ClN2O/c1-2-8-19(11-13-4-3-7-18-10-13)12-14-9-15(17)5-6-16(14)20/h5-6,9,13,18,20H,2-4,7-8,10-12H2,1H3
InChIKeyUMCLREAOYYRNHO-UHFFFAOYSA-N
XLogP3.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.26
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

N-[(2,5-dichlorophenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106640868
4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 107739212
4-methoxy-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 106625159
N-[(5-chloro-2-fluorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624365
N-[(2,5-dichlorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106639291
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690
N-[(4-fluoro-2-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625464
N-[(4-ethylphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625448
N-benzyl-N-[[(3S)-piperidin-3-yl]methyl]propan-1-amine
CID 129381793
N-[(5-chloro-2-fluorophenyl)methyl]-N-methyl-1-piperidin-3-ylmethanamine;hydrochloride
CID 120851649
5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644235
4-bromo-2-[[piperidin-4-ylmethyl(propyl)amino]methyl]phenol
CID 107739182

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol (CID 106625458) is 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol is CCCN(Cc1cc(Cl)ccc1O)CC1CCCNC1.
What is the InChIKey of 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol?
The InChIKey is UMCLREAOYYRNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-2-8-19(11-13-4-3-7-18-10-13)12-14-9-15(17)5-6-16(14)20/h5-6,9,13,18,20H,2-4,7-8,10-12H2,1H3.
What are the key properties of 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol?
4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol has a molecular weight of 296.84 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol is sourced from PubChem (CID 106625458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).