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

C15H22BrNO3 — CID 43231106

IUPACmethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(Br)ccc1OC
InChIInChI=1S/C15H22BrNO3/c1-10(2)7-13(15(18)20-4)17-9-11-8-12(16)5-6-14(11)19-3/h5-6,8,10,13,17H,7,9H2,1-4H3
InChIKeyQWYITMXXFNHTHK-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.13
Rot. Bonds7

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

methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate (PubChem CID 43231106) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate
PubChem CID43231106
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Namemethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NCc1cc(Br)ccc1OC
InChIInChI=1S/C15H22BrNO3/c1-10(2)7-13(15(18)20-4)17-9-11-8-12(16)5-6-14(11)19-3/h5-6,8,10,13,17H,7,9H2,1-4H3
InChIKeyQWYITMXXFNHTHK-UHFFFAOYSA-N
XLogP3.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[(2-methoxyphenyl)methylamino]-4-methylpentanoate
CID 101125242
N-[(5-bromo-2-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 43371768
2-[(5-bromo-2-methoxyphenyl)methylamino]propan-1-ol
CID 43499460
2-[(5-bromo-2-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 43399003
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methylhexan-2-amine
CID 43087547
2-[(2,5-dimethoxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 43750741
methyl 2-[(4-bromothiophen-2-yl)methylamino]-4-methylpentanoate
CID 43689116
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66527664
methyl 2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoate
CID 65315876
2-[(5-bromo-2-methoxyphenyl)methylamino]-1-piperidin-1-ylpropan-1-one
CID 60932132
2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944908

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate (CID 43231106) is methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NCc1cc(Br)ccc1OC.
What is the InChIKey of methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate?
The InChIKey is QWYITMXXFNHTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-10(2)7-13(15(18)20-4)17-9-11-8-12(16)5-6-14(11)19-3/h5-6,8,10,13,17H,7,9H2,1-4H3.
What are the key properties of methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate?
methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate has a molecular weight of 344.25 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-4-methylpentanoate is sourced from PubChem (CID 43231106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).