methyl 3-(3-aminopropylamino)-2-bromopropanoate

C7H15BrN2O2 — CID 103248096

IUPACmethyl 3-(3-aminopropylamino)-2-bromopropanoate
SMILESCOC(=O)C(Br)CNCCCN
InChIInChI=1S/C7H15BrN2O2/c1-12-7(11)6(8)5-10-4-2-3-9/h6,10H,2-5,9H2,1H3
InChIKeyZHVMCCZISWSMFK-UHFFFAOYSA-N
MW239.11 g/mol
LogP-0.14
Rot. Bonds6

About methyl 3-(3-aminopropylamino)-2-bromopropanoate

methyl 3-(3-aminopropylamino)-2-bromopropanoate (PubChem CID 103248096) has the molecular formula C7H15BrN2O2 and a molecular weight of 239.11 g/mol. Its IUPAC name is methyl 3-(3-aminopropylamino)-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-aminopropylamino)-2-bromopropanoate
PubChem CID103248096
Molecular FormulaC7H15BrN2O2
Molecular Weight239.11 g/mol
Exact Mass238.03
IUPAC Namemethyl 3-(3-aminopropylamino)-2-bromopropanoate
SMILESCOC(=O)C(Br)CNCCCN
InChIInChI=1S/C7H15BrN2O2/c1-12-7(11)6(8)5-10-4-2-3-9/h6,10H,2-5,9H2,1H3
InChIKeyZHVMCCZISWSMFK-UHFFFAOYSA-N
XLogP-0.14
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
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

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methyl 2-bromo-3-(2-propan-2-ylsulfonylethylamino)propanoate
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methyl 2-bromo-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propanoate
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CID 103240079
methyl 2-bromo-3-(2-methylsulfinylpropylamino)propanoate
CID 103265708
methyl 2-bromo-3-[(3-chloro-2-methylprop-2-enyl)amino]propanoate
CID 106440102
methyl 2-bromo-3-[(4-methylcyclohexyl)methylamino]propanoate
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methyl 2-bromo-3-[2-(2-methoxyphenyl)ethylamino]propanoate
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methyl 2-bromo-3-[(3-morpholin-4-yl-3-oxopropyl)amino]propanoate
CID 103263000
methyl 2-bromo-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]propanoate
CID 106419608

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-aminopropylamino)-2-bromopropanoate?
The IUPAC name of methyl 3-(3-aminopropylamino)-2-bromopropanoate (CID 103248096) is methyl 3-(3-aminopropylamino)-2-bromopropanoate.
What is the SMILES notation for methyl 3-(3-aminopropylamino)-2-bromopropanoate?
The canonical SMILES for methyl 3-(3-aminopropylamino)-2-bromopropanoate is COC(=O)C(Br)CNCCCN.
What is the InChIKey of methyl 3-(3-aminopropylamino)-2-bromopropanoate?
The InChIKey is ZHVMCCZISWSMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrN2O2/c1-12-7(11)6(8)5-10-4-2-3-9/h6,10H,2-5,9H2,1H3.
What are the key properties of methyl 3-(3-aminopropylamino)-2-bromopropanoate?
methyl 3-(3-aminopropylamino)-2-bromopropanoate has a molecular weight of 239.11 g/mol, XLogP of -0.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-aminopropylamino)-2-bromopropanoate is sourced from PubChem (CID 103248096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).