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

C16H25BrN2O — CID 107739212

IUPAC4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
SMILESCCCN(Cc1cc(Br)ccc1O)CC1CCCNC1
InChIInChI=1S/C16H25BrN2O/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
InChIKeyANMNUIHMVXFKHH-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.37
Rot. Bonds6

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

4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol (PubChem CID 107739212) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is 4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
PubChem CID107739212
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC Name4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
SMILESCCCN(Cc1cc(Br)ccc1O)CC1CCCNC1
InChIInChI=1S/C16H25BrN2O/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
InChIKeyANMNUIHMVXFKHH-UHFFFAOYSA-N
XLogP3.37
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.37
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-chloro-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 106625458
4-bromo-2-[[piperidin-4-ylmethyl(propyl)amino]methyl]phenol
CID 107739182
4-methoxy-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 106625159
4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 107739200
4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol
CID 107739211
N-[(2,5-dichlorophenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106640868
N-[(5-bromo-3-pyridinyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625380
N-[(4-fluoro-2-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625464
N-benzyl-N-[[(3S)-piperidin-3-yl]methyl]propan-1-amine
CID 129381793
N-[(4-ethylphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625448
N-[(3,5-dibromo-2-pyridinyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625231
N-[2-(4-bromophenoxy)ethyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106640788

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol (CID 107739212) is 4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol is CCCN(Cc1cc(Br)ccc1O)CC1CCCNC1.
What is the InChIKey of 4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol?
The InChIKey is ANMNUIHMVXFKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/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-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol?
4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol has a molecular weight of 341.29 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol is sourced from PubChem (CID 107739212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).