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

C16H23BrN2O — CID 107739211

IUPAC4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(Br)cc1CN(CC1CCCNC1)C1CC1
InChIInChI=1S/C16H23BrN2O/c17-14-3-6-16(20)13(8-14)11-19(15-4-5-15)10-12-2-1-7-18-9-12/h3,6,8,12,15,18,20H,1-2,4-5,7,9-11H2
InChIKeyIBOUTCJWBWJGCK-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.12
Rot. Bonds5

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

4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol (PubChem CID 107739211) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol
PubChem CID107739211
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol
SMILESOc1ccc(Br)cc1CN(CC1CCCNC1)C1CC1
InChIInChI=1S/C16H23BrN2O/c17-14-3-6-16(20)13(8-14)11-19(15-4-5-15)10-12-2-1-7-18-9-12/h3,6,8,12,15,18,20H,1-2,4-5,7,9-11H2
InChIKeyIBOUTCJWBWJGCK-UHFFFAOYSA-N
XLogP3.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.12
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

2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol
CID 107699302
4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 107739212
N-[(2-bromo-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624762
2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-5-methoxyphenol
CID 106624786
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106639732
N-[(2-chloro-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106865765
N-[(4,5-dibromofuran-2-yl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106625020
N-benzyl-N-[[(3R)-piperidin-3-yl]methyl]cyclopropanamine
CID 96555707
N-[(5-bromo-2-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine;hydrochloride
CID 119930116
2,5-dibromo-N-cyclopropyl-N-(piperidin-3-ylmethyl)benzamide
CID 106628749
N-[(3,5-dimethylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624936
N-[(3-chloro-4-pyridinyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106640251

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol (CID 107739211) is 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol is Oc1ccc(Br)cc1CN(CC1CCCNC1)C1CC1.
What is the InChIKey of 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol?
The InChIKey is IBOUTCJWBWJGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-14-3-6-16(20)13(8-14)11-19(15-4-5-15)10-12-2-1-7-18-9-12/h3,6,8,12,15,18,20H,1-2,4-5,7,9-11H2.
What are the key properties of 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol?
4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol has a molecular weight of 339.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 107739211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).