4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine

C38H38BrClN4O2 — CID 159863641

IUPAC4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine
SMILESBrc1ccc(CN2CCOC(c3cccnc3)C2)cc1.Clc1ccccc1-c1ccc(CN2CCOC(c3cccnc3)C2)cc1
InChIInChI=1S/C22H21ClN2O.C16H17BrN2O/c23-21-6-2-1-5-20(21)18-9-7-17(8-10-18)15-25-12-13-26-22(16-25)19-4-3-11-24-14-19;17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14/h1-11,14,22H,12-13,15-16H2;1-7,10,16H,8-9,11-12H2
InChIKeyNRLNVHBELQYDGG-UHFFFAOYSA-N
MW698.11 g/mol
LogP8.39
Rot. Bonds7

About 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine

4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine (PubChem CID 159863641) has the molecular formula C38H38BrClN4O2 and a molecular weight of 698.11 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine
PubChem CID159863641
Molecular FormulaC38H38BrClN4O2
Molecular Weight698.11 g/mol
Exact Mass696.19
IUPAC Name4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine
SMILESBrc1ccc(CN2CCOC(c3cccnc3)C2)cc1.Clc1ccccc1-c1ccc(CN2CCOC(c3cccnc3)C2)cc1
InChIInChI=1S/C22H21ClN2O.C16H17BrN2O/c23-21-6-2-1-5-20(21)18-9-7-17(8-10-18)15-25-12-13-26-22(16-25)19-4-3-11-24-14-19;17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14/h1-11,14,22H,12-13,15-16H2;1-7,10,16H,8-9,11-12H2
InChIKeyNRLNVHBELQYDGG-UHFFFAOYSA-N
XLogP8.39
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.11
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Pyridin-3-yl-4-(2'-chloro-biphenyl-4-ylmethyl)-morpholine
CID 57849585
2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 68902170
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine
CID 69167094
2-benzhydryloxy-N,N-dimethylethanamine;1-(2-benzhydryloxyethyl)-4-methylpiperidine;bis(4-benzhydryloxy-1-methylpiperidine);2-[(4-bromophenyl)-phenylmethoxy]-N,N-dimethylethanamine;2-[(4-chlorophenyl)-pyridin-2-ylmethoxy]-N,N-dimethylethanamine;N,N-dimethyl-2-(1-phenyl-1-pyridin-2-ylethoxy)ethanamine
CID 157659693
1-Bromo-4-(bromomethyl)benzene;4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;methane;2-pyridin-3-ylmorpholine
CID 158290024
(2S)-4-[(6-bromo-3-pyridinyl)methyl]-2-phenylmorpholine;(2-chlorophenyl)boronic acid;methane;(2S)-2-phenyl-4-[(6-phenyl-3-pyridinyl)methyl]morpholine
CID 158815270
4-[(4-Bromophenyl)methyl]-2-pyridin-3-ylmorpholine;(2-chlorophenyl)boronic acid;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine;methane
CID 161425270
2-(4-Bromophenyl)-4-[(6-chloro-3-pyridinyl)methyl]morpholine
CID 48104078

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine?
The IUPAC name of 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine (CID 159863641) is 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine is Brc1ccc(CN2CCOC(c3cccnc3)C2)cc1.Clc1ccccc1-c1ccc(CN2CCOC(c3cccnc3)C2)cc1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine?
The InChIKey is NRLNVHBELQYDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O.C16H17BrN2O/c23-21-6-2-1-5-20(21)18-9-7-17(8-10-18)15-25-12-13-26-22(16-25)19-4-3-11-24-14-19;17-15-5-3-13(4-6-15)11-19-8-9-20-16(12-19)14-2-1-7-18-10-14/h1-11,14,22H,12-13,15-16H2;1-7,10,16H,8-9,11-12H2.
What are the key properties of 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine?
4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine has a molecular weight of 698.11 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-2-pyridin-3-ylmorpholine;4-[[4-(2-chlorophenyl)phenyl]methyl]-2-pyridin-3-ylmorpholine is sourced from PubChem (CID 159863641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).