4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate

C35H54BrN3O6 — CID 161351313

IUPAC4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate
SMILESBrCCN1CCOCC1.COC(=O)[C@H](C)Cc1ccc(CCCN2CCOCC2)cc1.COC(=O)[C@H](C)Cc1ccc(N)cc1
InChIInChI=1S/C18H27NO3.C11H15NO2.C6H12BrNO/c1-15(18(20)21-2)14-17-7-5-16(6-8-17)4-3-9-19-10-12-22-13-11-19;1-8(11(13)14-2)7-9-3-5-10(12)6-4-9;7-1-2-8-3-5-9-6-4-8/h5-8,15H,3-4,9-14H2,1-2H3;3-6,8H,7,12H2,1-2H3;1-6H2/t15-;8-;/m11./s1
InChIKeyVNYSGFIGDUZRTH-OOQUIGSJSA-N
MW692.74 g/mol
LogP4.64
Rot. Bonds12

About 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate

4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate (PubChem CID 161351313) has the molecular formula C35H54BrN3O6 and a molecular weight of 692.74 g/mol. Its IUPAC name is 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate.

Molecular Properties

Compound Name4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate
PubChem CID161351313
Molecular FormulaC35H54BrN3O6
Molecular Weight692.74 g/mol
Exact Mass691.32
IUPAC Name4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate
SMILESBrCCN1CCOCC1.COC(=O)[C@H](C)Cc1ccc(CCCN2CCOCC2)cc1.COC(=O)[C@H](C)Cc1ccc(N)cc1
InChIInChI=1S/C18H27NO3.C11H15NO2.C6H12BrNO/c1-15(18(20)21-2)14-17-7-5-16(6-8-17)4-3-9-19-10-12-22-13-11-19;1-8(11(13)14-2)7-9-3-5-10(12)6-4-9;7-1-2-8-3-5-9-6-4-8/h5-8,15H,3-4,9-14H2,1-2H3;3-6,8H,7,12H2,1-2H3;1-6H2/t15-;8-;/m11./s1
InChIKeyVNYSGFIGDUZRTH-OOQUIGSJSA-N
XLogP4.64
TPSA103.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.74
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-propan-2-ylphenyl)propyl]morpholine
CID 146185786
4-[3-[4-(2-methylpropyl)piperazin-1-yl]propyl]aniline
CID 115342057
1-(4-aminophenyl)-2-(3-morpholin-4-ylpropylamino)butan-1-one
CID 82258130
4-(4-morpholin-4-ylbutyl)phenol
CID 82188001
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
4-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 59001075
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
4-[3-(4-iodophenyl)propyl]morpholine
CID 143873101
N-(4-aminophenyl)-4-morpholin-4-ylbutanamide
CID 16779642
4-[3-(2-methoxy-5-propan-2-ylphenyl)propyl]morpholine
CID 170869682
4-[4-(4-ethylpiperazin-1-yl)butyl]aniline
CID 94274343
ethane;1-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine
CID 153405634

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate?
The IUPAC name of 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate (CID 161351313) is 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate.
What is the SMILES notation for 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate?
The canonical SMILES for 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate is BrCCN1CCOCC1.COC(=O)[C@H](C)Cc1ccc(CCCN2CCOCC2)cc1.COC(=O)[C@H](C)Cc1ccc(N)cc1.
What is the InChIKey of 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate?
The InChIKey is VNYSGFIGDUZRTH-OOQUIGSJSA-N. The full InChI is InChI=1S/C18H27NO3.C11H15NO2.C6H12BrNO/c1-15(18(20)21-2)14-17-7-5-16(6-8-17)4-3-9-19-10-12-22-13-11-19;1-8(11(13)14-2)7-9-3-5-10(12)6-4-9;7-1-2-8-3-5-9-6-4-8/h5-8,15H,3-4,9-14H2,1-2H3;3-6,8H,7,12H2,1-2H3;1-6H2/t15-;8-;/m11./s1.
What are the key properties of 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate?
4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate has a molecular weight of 692.74 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)morpholine;methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate;methyl (2R)-2-methyl-3-[4-(3-morpholin-4-ylpropyl)phenyl]propanoate is sourced from PubChem (CID 161351313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).