(3-bromophenyl)methyl 3-aminobenzoate

C14H12BrNO2 — CID 60665536

IUPAC(3-bromophenyl)methyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2cccc(Br)c2)c1
InChIInChI=1S/C14H12BrNO2/c15-12-5-1-3-10(7-12)9-18-14(17)11-4-2-6-13(16)8-11/h1-8H,9,16H2
InChIKeyRVCJDRUSKZALAP-UHFFFAOYSA-N
MW306.16 g/mol
LogP3.39
Rot. Bonds3

About (3-bromophenyl)methyl 3-aminobenzoate

(3-bromophenyl)methyl 3-aminobenzoate (PubChem CID 60665536) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is (3-bromophenyl)methyl 3-aminobenzoate.

Molecular Properties

Compound Name(3-bromophenyl)methyl 3-aminobenzoate
PubChem CID60665536
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name(3-bromophenyl)methyl 3-aminobenzoate
SMILESNc1cccc(C(=O)OCc2cccc(Br)c2)c1
InChIInChI=1S/C14H12BrNO2/c15-12-5-1-3-10(7-12)9-18-14(17)11-4-2-6-13(16)8-11/h1-8H,9,16H2
InChIKeyRVCJDRUSKZALAP-UHFFFAOYSA-N
XLogP3.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-aminobenzoate;methanol
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(3-bromophenyl)methyl 4-(4-hydroxyphenyl)benzoate
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CID 102801945
(3-bromophenyl)methyl 2-amino-3,5-dibromobenzoate
CID 82823318
(3-bromophenyl)methyl 5-amino-1-benzothiophene-2-carboxylate
CID 63450666
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
3-amino-N-[(3-bromophenyl)methyl]-N-methylbenzamide
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(3-bromophenyl)methyl 2-sulfanylbenzoate
CID 107018986

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)methyl 3-aminobenzoate?
The IUPAC name of (3-bromophenyl)methyl 3-aminobenzoate (CID 60665536) is (3-bromophenyl)methyl 3-aminobenzoate.
What is the SMILES notation for (3-bromophenyl)methyl 3-aminobenzoate?
The canonical SMILES for (3-bromophenyl)methyl 3-aminobenzoate is Nc1cccc(C(=O)OCc2cccc(Br)c2)c1.
What is the InChIKey of (3-bromophenyl)methyl 3-aminobenzoate?
The InChIKey is RVCJDRUSKZALAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-12-5-1-3-10(7-12)9-18-14(17)11-4-2-6-13(16)8-11/h1-8H,9,16H2.
What are the key properties of (3-bromophenyl)methyl 3-aminobenzoate?
(3-bromophenyl)methyl 3-aminobenzoate has a molecular weight of 306.16 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)methyl 3-aminobenzoate is sourced from PubChem (CID 60665536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).