2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

C33H40BrN3O — CID 69263980

IUPAC2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NO.C16H19BrN2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-12,17H,13-14H2,1-2H3;3-9,11,15H,10,12H2,1-2H3
InChIKeyXGYNOUOXRGIVPH-UHFFFAOYSA-N
MW574.61 g/mol
LogP7.28
Rot. Bonds11

About 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine

2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (PubChem CID 69263980) has the molecular formula C33H40BrN3O and a molecular weight of 574.61 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine.

Molecular Properties

Compound Name2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
PubChem CID69263980
Molecular FormulaC33H40BrN3O
Molecular Weight574.61 g/mol
Exact Mass573.24
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine
SMILESCN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NO.C16H19BrN2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-12,17H,13-14H2,1-2H3;3-9,11,15H,10,12H2,1-2H3
InChIKeyXGYNOUOXRGIVPH-UHFFFAOYSA-N
XLogP7.28
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.61
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine (CID 69263980) is 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine.
What is the SMILES notation for 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The canonical SMILES for 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine is CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
The InChIKey is XGYNOUOXRGIVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C16H19BrN2/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-12,17H,13-14H2,1-2H3;3-9,11,15H,10,12H2,1-2H3.
What are the key properties of 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine?
2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine has a molecular weight of 574.61 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N,N-dimethylethanamine;3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine is sourced from PubChem (CID 69263980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).