methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate

C14H20BrNO3 — CID 62012294

IUPACmethyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(Br)ccc1OC
InChIInChI=1S/C14H20BrNO3/c1-16(8-4-5-14(17)19-3)10-11-9-12(15)6-7-13(11)18-2/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeySYMWRBJVCBVQOF-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.84
Rot. Bonds7

About methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate

methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate (PubChem CID 62012294) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
PubChem CID62012294
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(Br)ccc1OC
InChIInChI=1S/C14H20BrNO3/c1-16(8-4-5-14(17)19-3)10-11-9-12(15)6-7-13(11)18-2/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeySYMWRBJVCBVQOF-UHFFFAOYSA-N
XLogP2.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
CID 62013666
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
1-(5-bromo-2-methoxyphenyl)-4-(dimethylamino)butan-2-one
CID 115345736
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(methylcarbamoyl)acetamide
CID 8558737
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571
4-(5-bromo-2-methoxy-N-methylanilino)butanoic acid
CID 115218519
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylbutanamide
CID 60628279
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
6-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-6-oxohexanoic acid
CID 60954211
3-(N-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-4-fluoroanilino)propanamide
CID 34693159

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate (CID 62012294) is methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cc(Br)ccc1OC.
What is the InChIKey of methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate?
The InChIKey is SYMWRBJVCBVQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-16(8-4-5-14(17)19-3)10-11-9-12(15)6-7-13(11)18-2/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate?
methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate has a molecular weight of 330.22 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 62012294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).