2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid

C14H20BrNO3 — CID 63065906

IUPAC2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCOc1ccc(Br)cc1CN(CC(=O)O)CC(C)C
InChIInChI=1S/C14H20BrNO3/c1-10(2)7-16(9-14(17)18)8-11-6-12(15)4-5-13(11)19-3/h4-6,10H,7-9H2,1-3H3,(H,17,18)
InChIKeyHNSOPETZWRNEIG-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.00
Rot. Bonds7

About 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid

2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid (PubChem CID 63065906) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
PubChem CID63065906
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCOc1ccc(Br)cc1CN(CC(=O)O)CC(C)C
InChIInChI=1S/C14H20BrNO3/c1-10(2)7-16(9-14(17)18)8-11-6-12(15)4-5-13(11)19-3/h4-6,10H,7-9H2,1-3H3,(H,17,18)
InChIKeyHNSOPETZWRNEIG-UHFFFAOYSA-N
XLogP3.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetamide
CID 54942779
N-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-N-(3-methylbutyl)butan-1-amine
CID 107870844
2-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N-propan-2-ylacetamide
CID 47117609
N-[(5-bromo-2-methoxyphenyl)methyl]-N-(2-methylpropyl)pentan-3-amine
CID 79483242
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-N-(3-methylbutyl)acetamide
CID 8810478
2-[(5-bromo-2-methoxyphenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 30983525
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]propanoic acid
CID 60666746
(2S)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide
CID 93367470
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382
2-[ethyl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 54900678
N-[(5-bromo-2-methoxyphenyl)methyl]-N-propylpropan-1-amine
CID 55026913
(2R)-2-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpropanamide;hydrochloride
CID 119267692

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid (CID 63065906) is 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid is COc1ccc(Br)cc1CN(CC(=O)O)CC(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is HNSOPETZWRNEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-10(2)7-16(9-14(17)18)8-11-6-12(15)4-5-13(11)19-3/h4-6,10H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid?
2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 330.22 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 63065906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).