methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate

C13H18BrNO3 — CID 106261817

IUPACmethyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNCCc1ccccc1OC
InChIInChI=1S/C13H18BrNO3/c1-17-12-6-4-3-5-10(12)7-8-15-9-11(14)13(16)18-2/h3-6,11,15H,7-9H2,1-2H3
InChIKeyDPGZWZYBPLMWJV-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.76
Rot. Bonds7

About methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate

methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate (PubChem CID 106261817) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
PubChem CID106261817
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
SMILESCOC(=O)C(Br)CNCCc1ccccc1OC
InChIInChI=1S/C13H18BrNO3/c1-17-12-6-4-3-5-10(12)7-8-15-9-11(14)13(16)18-2/h3-6,11,15H,7-9H2,1-2H3
InChIKeyDPGZWZYBPLMWJV-UHFFFAOYSA-N
XLogP1.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[2-(2-methoxyphenyl)ethyl]butanamide
CID 106260338
3-[2-(2-methoxyphenyl)ethylamino]-2-(methylamino)propanoic acid
CID 115256258
3-hydroxy-4-[2-(2-methoxyphenyl)ethylamino]butanoic acid
CID 106261779
N'-[2-(2-methoxyphenyl)ethyl]-2-methylpropane-1,3-diamine
CID 115198802
N-[2-(2-methoxyphenyl)ethyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405438
2-bromo-N-[2-(2-methoxyphenyl)ethyl]-3-methylbutanamide
CID 106260318
(2R)-2-amino-N-[2-(2-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119270019
N-[2-(2-methoxyphenyl)ethyl]-3-(2-methylpropylamino)propanamide
CID 109012770
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
2-[2-(2-methoxyphenyl)ethylamino]-N-(2-methylpropyl)propanamide
CID 103604200
4-[2-(2-methoxyphenyl)ethylamino]butan-2-ol
CID 106261294
N-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119687194

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate (CID 106261817) is methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate is COC(=O)C(Br)CNCCc1ccccc1OC.
What is the InChIKey of methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate?
The InChIKey is DPGZWZYBPLMWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-17-12-6-4-3-5-10(12)7-8-15-9-11(14)13(16)18-2/h3-6,11,15H,7-9H2,1-2H3.
What are the key properties of methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate?
methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate has a molecular weight of 316.20 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate is sourced from PubChem (CID 106261817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).