methyl 2-[(2-bromoacetyl)-propylamino]benzoate

C13H16BrNO3 — CID 21480472

IUPACmethyl 2-[(2-bromoacetyl)-propylamino]benzoate
SMILESCCCN(C(=O)CBr)c1ccccc1C(=O)OC
InChIInChI=1S/C13H16BrNO3/c1-3-8-15(12(16)9-14)11-7-5-4-6-10(11)13(17)18-2/h4-7H,3,8-9H2,1-2H3
InChIKeyAJZPDHNICXZRCE-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.61
Rot. Bonds5

About methyl 2-[(2-bromoacetyl)-propylamino]benzoate

methyl 2-[(2-bromoacetyl)-propylamino]benzoate (PubChem CID 21480472) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is methyl 2-[(2-bromoacetyl)-propylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-bromoacetyl)-propylamino]benzoate
PubChem CID21480472
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Namemethyl 2-[(2-bromoacetyl)-propylamino]benzoate
SMILESCCCN(C(=O)CBr)c1ccccc1C(=O)OC
InChIInChI=1S/C13H16BrNO3/c1-3-8-15(12(16)9-14)11-7-5-4-6-10(11)13(17)18-2/h4-7H,3,8-9H2,1-2H3
InChIKeyAJZPDHNICXZRCE-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[benzoyl(propyl)amino]-2-fluorobenzoate
CID 58298665
methyl 2-[[2-(dipropylamino)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113155892
methyl 2-[acetyl-(4-ethoxy-4-oxobutyl)amino]benzoate
CID 139237456
methyl 2-[2-acetamidoethyl(acetyl)amino]benzoate
CID 113061870
methyl 2-[(chloroamino)-ethoxyamino]benzoate
CID 87552435
methyl 2-[2-hydroxybutyl(methyl)amino]benzoate
CID 62028637
methyl 2-[methyl(3-oxododecanoyl)amino]benzoate
CID 87566674
methyl 2-[acetyl-[3-[benzyl(ethyl)amino]-3-oxopropyl]amino]benzoate
CID 113131236
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[acetyl-[2-(2-methylpropanoylamino)ethyl]amino]benzoate
CID 113061873
methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115545739
methyl 2-[[2-hydroxyethyl(propyl)amino]methyl]benzoate
CID 82969097

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromoacetyl)-propylamino]benzoate?
The IUPAC name of methyl 2-[(2-bromoacetyl)-propylamino]benzoate (CID 21480472) is methyl 2-[(2-bromoacetyl)-propylamino]benzoate.
What is the SMILES notation for methyl 2-[(2-bromoacetyl)-propylamino]benzoate?
The canonical SMILES for methyl 2-[(2-bromoacetyl)-propylamino]benzoate is CCCN(C(=O)CBr)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-bromoacetyl)-propylamino]benzoate?
The InChIKey is AJZPDHNICXZRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-8-15(12(16)9-14)11-7-5-4-6-10(11)13(17)18-2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of methyl 2-[(2-bromoacetyl)-propylamino]benzoate?
methyl 2-[(2-bromoacetyl)-propylamino]benzoate has a molecular weight of 314.18 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromoacetyl)-propylamino]benzoate is sourced from PubChem (CID 21480472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).