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

C15H22BrNO4 — CID 62013666

IUPACmethyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(OC)c(Br)cc1OC
InChIInChI=1S/C15H22BrNO4/c1-17(7-5-6-15(18)21-4)10-11-8-14(20-3)12(16)9-13(11)19-2/h8-9H,5-7,10H2,1-4H3
InChIKeyYJUYSXJUCLKNDD-UHFFFAOYSA-N
MW360.25 g/mol
LogP2.85
Rot. Bonds8

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

methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate (PubChem CID 62013666) has the molecular formula C15H22BrNO4 and a molecular weight of 360.25 g/mol. Its IUPAC name is methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
PubChem CID62013666
Molecular FormulaC15H22BrNO4
Molecular Weight360.25 g/mol
Exact Mass359.07
IUPAC Namemethyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1cc(OC)c(Br)cc1OC
InChIInChI=1S/C15H22BrNO4/c1-17(7-5-6-15(18)21-4)10-11-8-14(20-3)12(16)9-13(11)19-2/h8-9H,5-7,10H2,1-4H3
InChIKeyYJUYSXJUCLKNDD-UHFFFAOYSA-N
XLogP2.85
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[(5-bromo-2-methoxyphenyl)methyl-methylamino]butanoate
CID 62012294
3-[(4-bromo-2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60840517
methyl 4-[(5-fluoro-2-methylphenyl)methyl-methylamino]butanoate
CID 105374749
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
methyl 4-[(4-bromophenyl)methyl-methylamino]butanoate
CID 61415832
N-[2-(4-bromo-2,5-dimethoxyphenyl)-1,1,2,2-tetradeuterioethyl]-3-(dimethylamino)propanamide
CID 176633117
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
2-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 17439790
methyl 4-[(5-bromo-3-pyridinyl)methyl-methylamino]butanoate
CID 104810121
methyl 6-amino-6-(4-bromo-2,5-dimethoxyphenyl)hexanoate
CID 105056901
5-[(2,5-dimethoxyphenyl)methyl-methylamino]pentan-2-one
CID 115236571
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate (CID 62013666) is methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1cc(OC)c(Br)cc1OC.
What is the InChIKey of methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate?
The InChIKey is YJUYSXJUCLKNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO4/c1-17(7-5-6-15(18)21-4)10-11-8-14(20-3)12(16)9-13(11)19-2/h8-9H,5-7,10H2,1-4H3.
What are the key properties of methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate?
methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate has a molecular weight of 360.25 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-bromo-2,5-dimethoxyphenyl)methyl-methylamino]butanoate is sourced from PubChem (CID 62013666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).