methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate

C14H20BrNO3 — CID 60690959

IUPACmethyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1ccc(OC)c(Br)c1)C(C)C
InChIInChI=1S/C14H20BrNO3/c1-9(2)13(14(17)19-4)16-8-10-5-6-12(18-3)11(15)7-10/h5-7,9,13,16H,8H2,1-4H3
InChIKeyMSAWLORUBYNJRQ-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.74
Rot. Bonds6

About methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate

methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate (PubChem CID 60690959) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
PubChem CID60690959
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Namemethyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
SMILESCOC(=O)C(NCc1ccc(OC)c(Br)c1)C(C)C
InChIInChI=1S/C14H20BrNO3/c1-9(2)13(14(17)19-4)16-8-10-5-6-12(18-3)11(15)7-10/h5-7,9,13,16H,8H2,1-4H3
InChIKeyMSAWLORUBYNJRQ-UHFFFAOYSA-N
XLogP2.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43221071
1-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 107859064
methyl (2S)-2-[(3,4-dichlorophenyl)methylamino]-3-methylbutanoate
CID 43386394
2-[(3-bromo-4-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 43789766
methyl 2-[(3-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690958
2-[(3-bromo-4-methoxyphenyl)methylamino]butanedioic acid
CID 115144374
3-amino-N-[(3-bromo-4-methoxyphenyl)methyl]butanamide
CID 115154174
(2R)-N-[(3-bromo-4-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 781010
2-[(3-bromo-4-methoxyphenyl)methylamino]propanenitrile
CID 115130128
3-[(3-bromo-4-methoxyphenyl)methylamino]-N-propan-2-ylpropanamide
CID 112684722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate (CID 60690959) is methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate is COC(=O)C(NCc1ccc(OC)c(Br)c1)C(C)C.
What is the InChIKey of methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate?
The InChIKey is MSAWLORUBYNJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-9(2)13(14(17)19-4)16-8-10-5-6-12(18-3)11(15)7-10/h5-7,9,13,16H,8H2,1-4H3.
What are the key properties of methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate?
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate has a molecular weight of 330.22 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate is sourced from PubChem (CID 60690959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).