methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate

C13H17BrN2O4 — CID 62025827

IUPACmethyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-3-15(7-6-13(17)20-2)9-10-4-5-11(16(18)19)8-12(10)14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyKXRRWBIMRYRWIZ-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.74
Rot. Bonds7

About methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate

methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate (PubChem CID 62025827) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
PubChem CID62025827
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Namemethyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)Cc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H17BrN2O4/c1-3-15(7-6-13(17)20-2)9-10-4-5-11(16(18)19)8-12(10)14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyKXRRWBIMRYRWIZ-UHFFFAOYSA-N
XLogP2.74
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79389845
ethyl 2-[benzyl-[(2-bromo-4-nitrophenyl)methyl]amino]acetate
CID 113330853
methyl 3-[[2-(2-bromo-4-nitroanilino)-2-oxoethyl]-(2-methylpropyl)amino]propanoate
CID 49232561
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79703825
dimethyl 2-[(2-bromo-4-nitrophenyl)methyl]propanedioate
CID 103972427
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
CID 62021414
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate?
The IUPAC name of methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate (CID 62025827) is methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate is CCN(CCC(=O)OC)Cc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate?
The InChIKey is KXRRWBIMRYRWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-3-15(7-6-13(17)20-2)9-10-4-5-11(16(18)19)8-12(10)14/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate?
methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate has a molecular weight of 345.19 g/mol, XLogP of 2.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate is sourced from PubChem (CID 62025827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).