2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol

C15H23BrN2O — CID 114515226

IUPAC2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
SMILESCN1CCC(CCNCc2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C15H23BrN2O/c1-18-8-5-12(6-9-18)4-7-17-11-13-2-3-15(19)14(16)10-13/h2-3,10,12,17,19H,4-9,11H2,1H3
InChIKeyBKDDLLNJNVAZTK-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.98
Rot. Bonds5

About 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol

2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol (PubChem CID 114515226) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
PubChem CID114515226
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
SMILESCN1CCC(CCNCc2ccc(O)c(Br)c2)CC1
InChIInChI=1S/C15H23BrN2O/c1-18-8-5-12(6-9-18)4-7-17-11-13-2-3-15(19)14(16)10-13/h2-3,10,12,17,19H,4-9,11H2,1H3
InChIKeyBKDDLLNJNVAZTK-UHFFFAOYSA-N
XLogP2.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115907007
2-methoxy-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol
CID 115978550
N-[(4-bromo-3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 103581684
N-[(3-bromophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615071
N-[(4-ethylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615095
N-[(4-tert-butylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615117
N-[(3-bromo-4-methylphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 115876249
4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]benzene-1,3-diol
CID 115614980
N-[(4-methoxy-3-methylphenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115615017
N-[[4-(methoxymethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115653390
N-[(3-bromo-5-fluorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515369
N-[[4-(difluoromethyl)phenyl]methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515163

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol?
The IUPAC name of 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol (CID 114515226) is 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol is CN1CCC(CCNCc2ccc(O)c(Br)c2)CC1.
What is the InChIKey of 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol?
The InChIKey is BKDDLLNJNVAZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-18-8-5-12(6-9-18)4-7-17-11-13-2-3-15(19)14(16)10-13/h2-3,10,12,17,19H,4-9,11H2,1H3.
What are the key properties of 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol?
2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[2-(1-methylpiperidin-4-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 114515226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).