4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid

C14H20BrNO3 — CID 55148053

IUPAC4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid
SMILESCCOC(CCN(C)Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C14H20BrNO3/c1-3-19-13(14(17)18)8-9-16(2)10-11-6-4-5-7-12(11)15/h4-7,13H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyBJIIKNXPNUVQGY-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.76
Rot. Bonds8

About 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid

4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid (PubChem CID 55148053) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid
PubChem CID55148053
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid
SMILESCCOC(CCN(C)Cc1ccccc1Br)C(=O)O
InChIInChI=1S/C14H20BrNO3/c1-3-19-13(14(17)18)8-9-16(2)10-11-6-4-5-7-12(11)15/h4-7,13H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyBJIIKNXPNUVQGY-UHFFFAOYSA-N
XLogP2.76
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
4-(dibenzylamino)-2-ethoxybutanoic acid
CID 130158595
N-[(2-bromophenyl)methyl]-2-ethoxy-N-methylethanamine
CID 78914332
2-ethoxy-4-[methyl(2-pyridin-4-ylethyl)amino]butanoic acid
CID 63067599
N'-[(2-bromophenyl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81080827
4-[butyl(methyl)amino]-2-ethoxybutanoic acid
CID 63069285
N-[(2-bromophenyl)methyl]-2-[3-hydroxybutyl(methyl)amino]-N-methylacetamide
CID 111488423
5-[(2-bromophenyl)methyl-methylamino]pentan-2-one
CID 62035947
2-ethoxy-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]butanoic acid
CID 63073155
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
3-[[2-[(2-bromophenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 60987110
1-[(2-bromophenyl)methyl-methylamino]butan-2-ol
CID 61416488

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid?
The IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid (CID 55148053) is 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid?
The canonical SMILES for 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid is CCOC(CCN(C)Cc1ccccc1Br)C(=O)O.
What is the InChIKey of 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid?
The InChIKey is BJIIKNXPNUVQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-3-19-13(14(17)18)8-9-16(2)10-11-6-4-5-7-12(11)15/h4-7,13H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid?
4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid has a molecular weight of 330.22 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-methylamino]-2-ethoxybutanoic acid is sourced from PubChem (CID 55148053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).