2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol

C23H30BrClN2O2 — CID 68994104

IUPAC2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol
SMILESCCCN(C1CCCNC1)C(c1cc(Br)ccc1OC)c1c(Cl)ccc(C)c1O
InChIInChI=1S/C23H30BrClN2O2/c1-4-12-27(17-6-5-11-26-14-17)22(18-13-16(24)8-10-20(18)29-3)21-19(25)9-7-15(2)23(21)28/h7-10,13,17,22,26,28H,4-6,11-12,14H2,1-3H3
InChIKeyJCICTNQNMOOZHY-UHFFFAOYSA-N
MW481.86 g/mol
LogP5.68
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol

2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol (PubChem CID 68994104) has the molecular formula C23H30BrClN2O2 and a molecular weight of 481.86 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol
PubChem CID68994104
Molecular FormulaC23H30BrClN2O2
Molecular Weight481.86 g/mol
Exact Mass480.12
IUPAC Name2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol
SMILESCCCN(C1CCCNC1)C(c1cc(Br)ccc1OC)c1c(Cl)ccc(C)c1O
InChIInChI=1S/C23H30BrClN2O2/c1-4-12-27(17-6-5-11-26-14-17)22(18-13-16(24)8-10-20(18)29-3)21-19(25)9-7-15(2)23(21)28/h7-10,13,17,22,26,28H,4-6,11-12,14H2,1-3H3
InChIKeyJCICTNQNMOOZHY-UHFFFAOYSA-N
XLogP5.68
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.86
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-methoxy-5-methylphenyl)ethyl]-N-propylpiperidin-3-amine
CID 63636897
N-[1-(2,5-dichlorophenyl)ethyl]-N-propylpiperidin-3-amine
CID 63636723
2-methoxy-5-[[piperidin-3-yl(propyl)amino]methyl]phenol
CID 63637767
4-bromo-2-chloro-N-piperidin-3-yl-N-propylbenzamide
CID 63637268
N-[1-(2-bromophenyl)ethyl]-N-propylpiperidin-3-amine
CID 63637762
N-[1-(2,5-dimethoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 63300651
N-[1-(2-methoxyphenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 63300912
5-bromo-2-methoxy-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63301153
5-bromo-2-ethoxy-N-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 63644419
N-[(5-bromo-2-methoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 43493938
4-[1-[piperidin-3-yl(propyl)amino]ethyl]phenol
CID 63636728
N-[1-(3-methoxyphenyl)ethyl]-N-propylpiperidin-3-amine
CID 63637072

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol (CID 68994104) is 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol is CCCN(C1CCCNC1)C(c1cc(Br)ccc1OC)c1c(Cl)ccc(C)c1O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol?
The InChIKey is JCICTNQNMOOZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BrClN2O2/c1-4-12-27(17-6-5-11-26-14-17)22(18-13-16(24)8-10-20(18)29-3)21-19(25)9-7-15(2)23(21)28/h7-10,13,17,22,26,28H,4-6,11-12,14H2,1-3H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol?
2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol has a molecular weight of 481.86 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)-[piperidin-3-yl(propyl)amino]methyl]-3-chloro-6-methylphenol is sourced from PubChem (CID 68994104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).