4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol

C16H25ClN2O — CID 28679958

IUPAC4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
SMILESCC1CCN(CCCNCc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C16H25ClN2O/c1-13-5-9-19(10-6-13)8-2-7-18-12-14-11-15(17)3-4-16(14)20/h3-4,11,13,18,20H,2,5-10,12H2,1H3
InChIKeyHUUXTFWDGGEAGA-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.26
Rot. Bonds6

About 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol

4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol (PubChem CID 28679958) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
PubChem CID28679958
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
SMILESCC1CCN(CCCNCc2cc(Cl)ccc2O)CC1
InChIInChI=1S/C16H25ClN2O/c1-13-5-9-19(10-6-13)8-2-7-18-12-14-11-15(17)3-4-16(14)20/h3-4,11,13,18,20H,2,5-10,12H2,1H3
InChIKeyHUUXTFWDGGEAGA-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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol (CID 28679958) is 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol is CC1CCN(CCCNCc2cc(Cl)ccc2O)CC1.
What is the InChIKey of 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol?
The InChIKey is HUUXTFWDGGEAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-13-5-9-19(10-6-13)8-2-7-18-12-14-11-15(17)3-4-16(14)20/h3-4,11,13,18,20H,2,5-10,12H2,1H3.
What are the key properties of 4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol?
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]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-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol is sourced from PubChem (CID 28679958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).