2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate

C13H17Br2NO2 — CID 54290065

IUPAC2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate
SMILESCN(C)CCOC(=O)c1cccc(CBr)c1CBr
InChIInChI=1S/C13H17Br2NO2/c1-16(2)6-7-18-13(17)11-5-3-4-10(8-14)12(11)9-15/h3-5H,6-9H2,1-2H3
InChIKeyRWWMKMJUIGNRAZ-UHFFFAOYSA-N
MW379.09 g/mol
LogP3.19
Rot. Bonds6

About 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate

2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate (PubChem CID 54290065) has the molecular formula C13H17Br2NO2 and a molecular weight of 379.09 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate
PubChem CID54290065
Molecular FormulaC13H17Br2NO2
Molecular Weight379.09 g/mol
Exact Mass376.96
IUPAC Name2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate
SMILESCN(C)CCOC(=O)c1cccc(CBr)c1CBr
InChIInChI=1S/C13H17Br2NO2/c1-16(2)6-7-18-13(17)11-5-3-4-10(8-14)12(11)9-15/h3-5H,6-9H2,1-2H3
InChIKeyRWWMKMJUIGNRAZ-UHFFFAOYSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 53.19
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

[2,3-bis(bromomethyl)benzoyl] 2,3-bis(bromomethyl)benzenecarboperoxoate
CID 87695669
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CID 2329503
2-(dimethylamino)ethyl 2-(2-phenylethyl)benzoate
CID 26543
2-(dimethylamino)ethyl 2-fluorobenzoate
CID 3546835
2-(dimethylamino)ethyl 2-hydroxy-3-propanoylbenzoate
CID 13478528
2-(dimethylamino)ethyl 2-(trifluoromethyl)benzoate
CID 91693936
2-(dimethylamino)ethyl 9-oxofluorene-4-carboxylate
CID 7730694
2-(dimethylamino)ethyl 2-(2,6-diethylanilino)propanoate
CID 20574837
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377
2-(dimethylamino)ethyl 3-bromobenzoate;hydrochloride
CID 2912299
2-(diethylamino)ethyl 2-amino-3-butylbenzoate
CID 174487618
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate?
The IUPAC name of 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate (CID 54290065) is 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate is CN(C)CCOC(=O)c1cccc(CBr)c1CBr.
What is the InChIKey of 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate?
The InChIKey is RWWMKMJUIGNRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO2/c1-16(2)6-7-18-13(17)11-5-3-4-10(8-14)12(11)9-15/h3-5H,6-9H2,1-2H3.
What are the key properties of 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate?
2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate has a molecular weight of 379.09 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2,3-bis(bromomethyl)benzoate is sourced from PubChem (CID 54290065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).