3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol

C25H32BrN3O2 — CID 137321963

IUPAC3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CNC[C@H](O)c1cccc(O)c1
InChIInChI=1S/C16H19BrN2.C9H13NO2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-10-6-9(12)7-3-2-4-8(11)5-7/h3-9,11,15H,10,12H2,1-2H3;2-5,9-12H,6H2,1H3/t;9-/m.0/s1
InChIKeyGVOKHEGCJQBLIH-NPULLEENSA-N
MW486.45 g/mol
LogP4.57
Rot. Bonds8

About 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol (PubChem CID 137321963) has the molecular formula C25H32BrN3O2 and a molecular weight of 486.45 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol.

Molecular Properties

Compound Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
PubChem CID137321963
Molecular FormulaC25H32BrN3O2
Molecular Weight486.45 g/mol
Exact Mass485.17
IUPAC Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CNC[C@H](O)c1cccc(O)c1
InChIInChI=1S/C16H19BrN2.C9H13NO2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-10-6-9(12)7-3-2-4-8(11)5-7/h3-9,11,15H,10,12H2,1-2H3;2-5,9-12H,6H2,1H3/t;9-/m.0/s1
InChIKeyGVOKHEGCJQBLIH-NPULLEENSA-N
XLogP4.57
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol?
The IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol (CID 137321963) is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol.
What is the SMILES notation for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol?
The canonical SMILES for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol is CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CNC[C@H](O)c1cccc(O)c1.
What is the InChIKey of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol?
The InChIKey is GVOKHEGCJQBLIH-NPULLEENSA-N. The full InChI is InChI=1S/C16H19BrN2.C9H13NO2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-10-6-9(12)7-3-2-4-8(11)5-7/h3-9,11,15H,10,12H2,1-2H3;2-5,9-12H,6H2,1H3/t;9-/m.0/s1.
What are the key properties of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol?
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol has a molecular weight of 486.45 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol is sourced from PubChem (CID 137321963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).