2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine

C33H40ClN3O2 — CID 66761497

IUPAC2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NO.C16H19ClN2O/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-12,17H,13-14H2,1-2H3;3-10,16H,11-12H2,1-2H3
InChIKeyZXNIXMJLABVCHB-UHFFFAOYSA-N
MW546.16 g/mol
LogP6.76
Rot. Bonds12

About 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine

2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine (PubChem CID 66761497) has the molecular formula C33H40ClN3O2 and a molecular weight of 546.16 g/mol. Its IUPAC name is 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
PubChem CID66761497
Molecular FormulaC33H40ClN3O2
Molecular Weight546.16 g/mol
Exact Mass545.28
IUPAC Name2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H21NO.C16H19ClN2O/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-12,17H,13-14H2,1-2H3;3-10,16H,11-12H2,1-2H3
InChIKeyZXNIXMJLABVCHB-UHFFFAOYSA-N
XLogP6.76
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.16
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine (CID 66761497) is 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine is CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The InChIKey is ZXNIXMJLABVCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO.C16H19ClN2O/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-12,17H,13-14H2,1-2H3;3-10,16H,11-12H2,1-2H3.
What are the key properties of 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine has a molecular weight of 546.16 g/mol, XLogP of 6.76, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxy-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 66761497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).