2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine

C33H41ClN4O2 — CID 70977131

IUPAC2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
SMILESCN(C)CCOC(C)(c1ccccc1)c1ccccn1.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C17H22N2O.C16H19ClN2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h4-12H,13-14H2,1-3H3;3-10,16H,11-12H2,1-2H3
InChIKeyBFYICKVGBPWFMJ-UHFFFAOYSA-N
MW561.17 g/mol
LogP6.33
Rot. Bonds12

About 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine

2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine (PubChem CID 70977131) has the molecular formula C33H41ClN4O2 and a molecular weight of 561.17 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine.

Molecular Properties

Compound Name2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
PubChem CID70977131
Molecular FormulaC33H41ClN4O2
Molecular Weight561.17 g/mol
Exact Mass560.29
IUPAC Name2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
SMILESCN(C)CCOC(C)(c1ccccc1)c1ccccn1.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C17H22N2O.C16H19ClN2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h4-12H,13-14H2,1-3H3;3-10,16H,11-12H2,1-2H3
InChIKeyBFYICKVGBPWFMJ-UHFFFAOYSA-N
XLogP6.33
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.17
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The IUPAC name of 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine (CID 70977131) is 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine.
What is the SMILES notation for 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The canonical SMILES for 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine is CN(C)CCOC(C)(c1ccccc1)c1ccccn1.CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
The InChIKey is BFYICKVGBPWFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O.C16H19ClN2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h4-12H,13-14H2,1-3H3;3-10,16H,11-12H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine?
2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine has a molecular weight of 561.17 g/mol, XLogP of 6.33, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine is sourced from PubChem (CID 70977131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).