methyl 3-bromo-5-(diethylamino)benzoate

C12H16BrNO2 — CID 146473095

IUPACmethyl 3-bromo-5-(diethylamino)benzoate
SMILESCCN(CC)c1cc(Br)cc(C(=O)OC)c1
InChIInChI=1S/C12H16BrNO2/c1-4-14(5-2)11-7-9(12(15)16-3)6-10(13)8-11/h6-8H,4-5H2,1-3H3
InChIKeyMWGGRHPWNPGXMH-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-bromo-5-(diethylamino)benzoate

methyl 3-bromo-5-(diethylamino)benzoate (PubChem CID 146473095) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is methyl 3-bromo-5-(diethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(diethylamino)benzoate
PubChem CID146473095
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Namemethyl 3-bromo-5-(diethylamino)benzoate
SMILESCCN(CC)c1cc(Br)cc(C(=O)OC)c1
InChIInChI=1S/C12H16BrNO2/c1-4-14(5-2)11-7-9(12(15)16-3)6-10(13)8-11/h6-8H,4-5H2,1-3H3
InChIKeyMWGGRHPWNPGXMH-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-5-(dimethylamino)benzoate
CID 130652626
3,5-dibromo-N,N-diethylaniline
CID 134337323
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
CID 86677590
3-[bis(2-methoxyethyl)amino]-5-bromobenzoic acid
CID 102822850
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate
CID 53244118
methyl 4-[[4-[[4-(diethylamino)phenyl]diazenyl]phenyl]diazenyl]benzoate
CID 134310378
(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074
methyl 3-bromo-5-(3-chloropropyl)benzoate
CID 134648499
methyl 3-bromo-5-[chloromethyl(dimethyl)silyl]benzoate
CID 102412519
3-bromo-5-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 102822811

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(diethylamino)benzoate?
The IUPAC name of methyl 3-bromo-5-(diethylamino)benzoate (CID 146473095) is methyl 3-bromo-5-(diethylamino)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(diethylamino)benzoate?
The canonical SMILES for methyl 3-bromo-5-(diethylamino)benzoate is CCN(CC)c1cc(Br)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-bromo-5-(diethylamino)benzoate?
The InChIKey is MWGGRHPWNPGXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-4-14(5-2)11-7-9(12(15)16-3)6-10(13)8-11/h6-8H,4-5H2,1-3H3.
What are the key properties of methyl 3-bromo-5-(diethylamino)benzoate?
methyl 3-bromo-5-(diethylamino)benzoate has a molecular weight of 286.17 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(diethylamino)benzoate is sourced from PubChem (CID 146473095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).