4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol

C15H23BrN2O — CID 97160036

IUPAC4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol
SMILESC[C@H]1C[C@H](N(C)Cc2cc(O)ccc2Br)CCN1C
InChIInChI=1S/C15H23BrN2O/c1-11-8-13(6-7-17(11)2)18(3)10-12-9-14(19)4-5-15(12)16/h4-5,9,11,13,19H,6-8,10H2,1-3H3/t11-,13+/m0/s1
InChIKeyDHCHLCYGGSQOIF-WCQYABFASA-N
MW327.27 g/mol
LogP3.07
Rot. Bonds3

About 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol

4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol (PubChem CID 97160036) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol
PubChem CID97160036
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol
SMILESC[C@H]1C[C@H](N(C)Cc2cc(O)ccc2Br)CCN1C
InChIInChI=1S/C15H23BrN2O/c1-11-8-13(6-7-17(11)2)18(3)10-12-9-14(19)4-5-15(12)16/h4-5,9,11,13,19H,6-8,10H2,1-3H3/t11-,13+/m0/s1
InChIKeyDHCHLCYGGSQOIF-WCQYABFASA-N
XLogP3.07
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol?
The IUPAC name of 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol (CID 97160036) is 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol.
What is the SMILES notation for 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol?
The canonical SMILES for 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol is C[C@H]1C[C@H](N(C)Cc2cc(O)ccc2Br)CCN1C.
What is the InChIKey of 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol?
The InChIKey is DHCHLCYGGSQOIF-WCQYABFASA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11-8-13(6-7-17(11)2)18(3)10-12-9-14(19)4-5-15(12)16/h4-5,9,11,13,19H,6-8,10H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol?
4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol has a molecular weight of 327.27 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[[(2S,4R)-1,2-dimethylpiperidin-4-yl]-methylamino]methyl]phenol is sourced from PubChem (CID 97160036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).