3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine

C32H38BrClN4O — CID 69167094

IUPAC3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C16H19BrN2.C16H19ClN2O/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3;3-10,16H,11-12H2,1-2H3
InChIKeyGTBZOSXICCIXDY-UHFFFAOYSA-N
MW610.04 g/mol
LogP7.33
Rot. Bonds11

About 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine

3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine (PubChem CID 69167094) has the molecular formula C32H38BrClN4O and a molecular weight of 610.04 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
PubChem CID69167094
Molecular FormulaC32H38BrClN4O
Molecular Weight610.04 g/mol
Exact Mass608.19
IUPAC Name3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C16H19BrN2.C16H19ClN2O/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3;3-10,16H,11-12H2,1-2H3
InChIKeyGTBZOSXICCIXDY-UHFFFAOYSA-N
XLogP7.33
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.04
LogP ≤ 57.33
H-Bond Donors ≤ 50
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;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine (CID 69167094) is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine is CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The InChIKey is GTBZOSXICCIXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2.C16H19ClN2O/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3;3-10,16H,11-12H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine has a molecular weight of 610.04 g/mol, XLogP of 7.33, 11 rotatable bonds, 0 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;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 69167094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).