(2-bromophenyl)methyl 4-(diethylamino)benzoate

C18H20BrNO2 — CID 174627665

IUPAC(2-bromophenyl)methyl 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C18H20BrNO2/c1-3-20(4-2)16-11-9-14(10-12-16)18(21)22-13-15-7-5-6-8-17(15)19/h5-12H,3-4,13H2,1-2H3
InChIKeyXVZZNFOMVUIVKQ-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.65
Rot. Bonds6

About (2-bromophenyl)methyl 4-(diethylamino)benzoate

(2-bromophenyl)methyl 4-(diethylamino)benzoate (PubChem CID 174627665) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-(diethylamino)benzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-(diethylamino)benzoate
PubChem CID174627665
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Name(2-bromophenyl)methyl 4-(diethylamino)benzoate
SMILESCCN(CC)c1ccc(C(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C18H20BrNO2/c1-3-20(4-2)16-11-9-14(10-12-16)18(21)22-13-15-7-5-6-8-17(15)19/h5-12H,3-4,13H2,1-2H3
InChIKeyXVZZNFOMVUIVKQ-UHFFFAOYSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromophenyl)methyl 4-chlorobenzoate
CID 102346194
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-(diethylamino)benzoate
CID 2514905
(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate
CID 82824669
(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275099
(2-bromophenyl)methyl 6-aminopyridine-3-carboxylate
CID 82824568
(2-bromophenyl)methyl 4-[(carbamoylamino)methyl]benzoate
CID 32959565
[4-(phenylcarbamoyl)phenyl]methyl 4-(diethylamino)benzoate
CID 7665240
(2-bromophenyl)methyl 3-sulfanylbenzoate
CID 107019010
[4-(diethylamino)phenyl] benzoate
CID 67071301
methyl 4-[[[4-(diethylamino)benzoyl]amino]carbamoyl]benzoate
CID 9156446
1-[2-(2-bromophenyl)ethyl]-3-[4-(diethylamino)phenyl]urea
CID 108900589
(2-bromophenyl)methyl 2-aminopyridine-4-carboxylate
CID 82824073

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-(diethylamino)benzoate?
The IUPAC name of (2-bromophenyl)methyl 4-(diethylamino)benzoate (CID 174627665) is (2-bromophenyl)methyl 4-(diethylamino)benzoate.
What is the SMILES notation for (2-bromophenyl)methyl 4-(diethylamino)benzoate?
The canonical SMILES for (2-bromophenyl)methyl 4-(diethylamino)benzoate is CCN(CC)c1ccc(C(=O)OCc2ccccc2Br)cc1.
What is the InChIKey of (2-bromophenyl)methyl 4-(diethylamino)benzoate?
The InChIKey is XVZZNFOMVUIVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-3-20(4-2)16-11-9-14(10-12-16)18(21)22-13-15-7-5-6-8-17(15)19/h5-12H,3-4,13H2,1-2H3.
What are the key properties of (2-bromophenyl)methyl 4-(diethylamino)benzoate?
(2-bromophenyl)methyl 4-(diethylamino)benzoate has a molecular weight of 362.27 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 4-(diethylamino)benzoate is sourced from PubChem (CID 174627665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).