(4-bromophenyl)methyl 4-(dimethylamino)benzoate

C16H16BrNO2 — CID 799726

IUPAC(4-bromophenyl)methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO2/c1-18(2)15-9-5-13(6-10-15)16(19)20-11-12-3-7-14(17)8-4-12/h3-10H,11H2,1-2H3
InChIKeyGEQNCGFQSPLMJV-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.87
Rot. Bonds4

About (4-bromophenyl)methyl 4-(dimethylamino)benzoate

(4-bromophenyl)methyl 4-(dimethylamino)benzoate (PubChem CID 799726) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-(dimethylamino)benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-(dimethylamino)benzoate
PubChem CID799726
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(4-bromophenyl)methyl 4-(dimethylamino)benzoate
SMILESCN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H16BrNO2/c1-18(2)15-9-5-13(6-10-15)16(19)20-11-12-3-7-14(17)8-4-12/h3-10H,11H2,1-2H3
InChIKeyGEQNCGFQSPLMJV-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-(dimethylamino)benzoate?
The IUPAC name of (4-bromophenyl)methyl 4-(dimethylamino)benzoate (CID 799726) is (4-bromophenyl)methyl 4-(dimethylamino)benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-(dimethylamino)benzoate?
The canonical SMILES for (4-bromophenyl)methyl 4-(dimethylamino)benzoate is CN(C)c1ccc(C(=O)OCc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)methyl 4-(dimethylamino)benzoate?
The InChIKey is GEQNCGFQSPLMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-18(2)15-9-5-13(6-10-15)16(19)20-11-12-3-7-14(17)8-4-12/h3-10H,11H2,1-2H3.
What are the key properties of (4-bromophenyl)methyl 4-(dimethylamino)benzoate?
(4-bromophenyl)methyl 4-(dimethylamino)benzoate has a molecular weight of 334.21 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-(dimethylamino)benzoate is sourced from PubChem (CID 799726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).