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

C33H39BrClN3O2 — CID 68902170

IUPAC2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO.C16H19ClN2O/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-11,17H,12-13H2,1-2H3;3-10,16H,11-12H2,1-2H3
InChIKeyMOMHWNSBTWSCER-UHFFFAOYSA-N
MW625.05 g/mol
LogP7.52
Rot. Bonds12

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

2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine (PubChem CID 68902170) has the molecular formula C33H39BrClN3O2 and a molecular weight of 625.05 g/mol. Its IUPAC name is 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
PubChem CID68902170
Molecular FormulaC33H39BrClN3O2
Molecular Weight625.05 g/mol
Exact Mass623.19
IUPAC Name2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrNO.C16H19ClN2O/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-11,17H,12-13H2,1-2H3;3-10,16H,11-12H2,1-2H3
InChIKeyMOMHWNSBTWSCER-UHFFFAOYSA-N
XLogP7.52
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.05
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine (CID 68902170) is 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine is CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
The InChIKey is MOMHWNSBTWSCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO.C16H19ClN2O/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;1-19(2)11-12-20-16(15-5-3-4-10-18-15)13-6-8-14(17)9-7-13/h3-11,17H,12-13H2,1-2H3;3-10,16H,11-12H2,1-2H3.
What are the key properties of 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine?
2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine has a molecular weight of 625.05 g/mol, XLogP of 7.52, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 68902170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).