methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate

C11H23BrN2O2 — CID 103234576

IUPACmethyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
SMILESCCN(CC)CCCNCC(Br)C(=O)OC
InChIInChI=1S/C11H23BrN2O2/c1-4-14(5-2)8-6-7-13-9-10(12)11(15)16-3/h10,13H,4-9H2,1-3H3
InChIKeyJHBHLUAMUMDQIC-UHFFFAOYSA-N
MW295.22 g/mol
LogP1.24
Rot. Bonds9

About methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate

methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate (PubChem CID 103234576) has the molecular formula C11H23BrN2O2 and a molecular weight of 295.22 g/mol. Its IUPAC name is methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
PubChem CID103234576
Molecular FormulaC11H23BrN2O2
Molecular Weight295.22 g/mol
Exact Mass294.09
IUPAC Namemethyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate
SMILESCCN(CC)CCCNCC(Br)C(=O)OC
InChIInChI=1S/C11H23BrN2O2/c1-4-14(5-2)8-6-7-13-9-10(12)11(15)16-3/h10,13H,4-9H2,1-3H3
InChIKeyJHBHLUAMUMDQIC-UHFFFAOYSA-N
XLogP1.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 51.24
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

methyl 2-bromo-3-(octylamino)propanoate
CID 103261436
methyl 2-[3-(diethylamino)propylamino]butanoate
CID 115352179
methyl 3-[3-(diethylamino)propylamino]propanoate
CID 43242751
methyl 2-bromo-3-[3-(2,2,2-trifluoroethoxy)propylamino]propanoate
CID 103492218
methyl 2-bromo-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 81099300
methyl 2-cyclopropyl-2-[3-(diethylamino)propylamino]acetate
CID 103234575
methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
CID 106731485
methyl 3-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
CID 81099922
methyl (2R)-3-[3-(dimethylamino)propylamino]-2-methylpropanoate
CID 93035176
tert-butyl N-[2-[[3-(diethylamino)propylamino]methyl]-3-methylbutyl]carbamate
CID 107441056
methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate
CID 103251698
methyl 2-bromo-3-(2-cyclohexylethylamino)propanoate
CID 103240079

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate?
The IUPAC name of methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate (CID 103234576) is methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate.
What is the SMILES notation for methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate?
The canonical SMILES for methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate is CCN(CC)CCCNCC(Br)C(=O)OC.
What is the InChIKey of methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate?
The InChIKey is JHBHLUAMUMDQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrN2O2/c1-4-14(5-2)8-6-7-13-9-10(12)11(15)16-3/h10,13H,4-9H2,1-3H3.
What are the key properties of methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate?
methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate has a molecular weight of 295.22 g/mol, XLogP of 1.24, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[3-(diethylamino)propylamino]propanoate is sourced from PubChem (CID 103234576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).