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

C15H23BrN2O — CID 107739200

IUPAC4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
SMILESCCCN(Cc1cc(Br)ccc1O)CC1CCCN1
InChIInChI=1S/C15H23BrN2O/c1-2-8-18(11-14-4-3-7-17-14)10-12-9-13(16)5-6-15(12)19/h5-6,9,14,17,19H,2-4,7-8,10-11H2,1H3
InChIKeyOEMMUPQCJPLINR-UHFFFAOYSA-N
MW327.27 g/mol
LogP3.12
Rot. Bonds6

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

4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol (PubChem CID 107739200) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
PubChem CID107739200
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
SMILESCCCN(Cc1cc(Br)ccc1O)CC1CCCN1
InChIInChI=1S/C15H23BrN2O/c1-2-8-18(11-14-4-3-7-17-14)10-12-9-13(16)5-6-15(12)19/h5-6,9,14,17,19H,2-4,7-8,10-11H2,1H3
InChIKeyOEMMUPQCJPLINR-UHFFFAOYSA-N
XLogP3.12
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
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

4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 107739212
4-bromo-2-[[piperidin-4-ylmethyl(propyl)amino]methyl]phenol
CID 107739182
4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzene-1,2-diol
CID 106623196
N-[(2-bromo-4-fluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615968
N-[(2,4-dichlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603805
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603284
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methoxy-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106605745
2-methoxy-6-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106603811
N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615907
N-[(2,5-difluorophenyl)methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623577
N-[(3-bromo-4-chlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603964
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615580

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol (CID 107739200) is 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol is CCCN(Cc1cc(Br)ccc1O)CC1CCCN1.
What is the InChIKey of 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is OEMMUPQCJPLINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-2-8-18(11-14-4-3-7-17-14)10-12-9-13(16)5-6-15(12)19/h5-6,9,14,17,19H,2-4,7-8,10-11H2,1H3.
What are the key properties of 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol?
4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 107739200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).