2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid

C17H25BrN2O3 — CID 122043403

IUPAC2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCOc1ccc(CN2CCCC(N(C)CC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C17H25BrN2O3/c1-19(12-17(21)22)14-4-3-8-20(9-7-14)11-13-5-6-15(23-2)10-16(13)18/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,21,22)
InChIKeyIVNRAFMGNJOOAN-UHFFFAOYSA-N
MW385.30 g/mol
LogP2.83
Rot. Bonds6

About 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid

2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid (PubChem CID 122043403) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
PubChem CID122043403
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Name2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
SMILESCOc1ccc(CN2CCCC(N(C)CC(=O)O)CC2)c(Br)c1
InChIInChI=1S/C17H25BrN2O3/c1-19(12-17(21)22)14-4-3-8-20(9-7-14)11-13-5-6-15(23-2)10-16(13)18/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,21,22)
InChIKeyIVNRAFMGNJOOAN-UHFFFAOYSA-N
XLogP2.83
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-[(2-bromo-4-methoxyphenyl)methyl]piperidin-4-yl]-ethylamino]acetic acid
CID 122043148
2-[[(4S)-1-[(5-methoxy-1-benzofuran-2-yl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 129470332
1-[(2-bromo-4-methoxyphenyl)methyl]pyrrolidine
CID 117220863
2-[[1-[(5-chloro-2-fluorophenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043538
2-[[1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043452
2-[[1-[(4-methoxy-3-propoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043450
2-[[1-[(2-cyclopentyloxyphenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 122042861
2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043546
3-bromo-4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzoic acid
CID 102767053
2-[(1-ethylazepan-4-yl)-methylamino]acetic acid
CID 65077241
1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65323136
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid (CID 122043403) is 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid is COc1ccc(CN2CCCC(N(C)CC(=O)O)CC2)c(Br)c1.
What is the InChIKey of 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
The InChIKey is IVNRAFMGNJOOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-19(12-17(21)22)14-4-3-8-20(9-7-14)11-13-5-6-15(23-2)10-16(13)18/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid?
2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid has a molecular weight of 385.30 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-bromo-4-methoxyphenyl)methyl]azepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122043403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).