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

C16H16BrNO2 — CID 82824669

IUPAC(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate
SMILESNCCc1ccc(C(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-15-4-2-1-3-14(15)11-20-16(19)13-7-5-12(6-8-13)9-10-18/h1-8H,9-11,18H2
InChIKeyPTBQSIZVSLMHEP-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.31
Rot. Bonds5

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

(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate (PubChem CID 82824669) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate
PubChem CID82824669
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate
SMILESNCCc1ccc(C(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C16H16BrNO2/c17-15-4-2-1-3-14(15)11-20-16(19)13-7-5-12(6-8-13)9-10-18/h1-8H,9-11,18H2
InChIKeyPTBQSIZVSLMHEP-UHFFFAOYSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)methyl 4-(2-aminoethyl)benzoate
CID 63933039
(2-bromophenyl)methyl 4-chlorobenzoate
CID 102346194
(2-bromophenyl)methyl 4-[(carbamoylamino)methyl]benzoate
CID 32959565
(2-bromophenyl)methyl 4-(diethylamino)benzoate
CID 174627665
(2-bromophenyl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275099
(2-bromophenyl)methyl 6-aminopyridine-3-carboxylate
CID 82824568
(2-bromophenyl)methyl 3-sulfanylbenzoate
CID 107019010
(2-bromophenyl)methyl 2-benzylbenzoate
CID 7809558
(2-bromophenyl)methyl 2-aminopyridine-4-carboxylate
CID 82824073
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
benzyl 4-bromobenzoate
CID 603177
4-[(2-bromophenyl)methyl]benzoic acid
CID 116927223

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate?
The IUPAC name of (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate (CID 82824669) is (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate.
What is the SMILES notation for (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate?
The canonical SMILES for (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate is NCCc1ccc(C(=O)OCc2ccccc2Br)cc1.
What is the InChIKey of (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate?
The InChIKey is PTBQSIZVSLMHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c17-15-4-2-1-3-14(15)11-20-16(19)13-7-5-12(6-8-13)9-10-18/h1-8H,9-11,18H2.
What are the key properties of (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate?
(2-bromophenyl)methyl 4-(2-aminoethyl)benzoate has a molecular weight of 334.21 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 4-(2-aminoethyl)benzoate is sourced from PubChem (CID 82824669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).