[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone

C15H14BrNO3 — CID 46705399

IUPAC[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
SMILESNc1c(CC(O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7,13,18-19H,8,17H2
InChIKeySZUMIJIQSQFYKI-UHFFFAOYSA-N
MW336.19 g/mol
LogP2.12
Rot. Bonds4

About [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone

[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone (PubChem CID 46705399) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
PubChem CID46705399
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
SMILESNc1c(CC(O)O)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7,13,18-19H,8,17H2
InChIKeySZUMIJIQSQFYKI-UHFFFAOYSA-N
XLogP2.12
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
CID 146639901
[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
CID 125294611
CID 53396336
CID 53396336
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid
CID 169224678
[5-(4-bromobenzoyl)naphthalen-1-yl]-(4-bromophenyl)methanone
CID 19777087
(4-bromophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725476
sodium 2-[2-amino-3-(4-bromobenzoyl)-5-fluorophenyl]acetate
CID 23711006
sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
CID 23711012
sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
CID 23684695
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;[2-(2,2-dimethylpropanoyloxy)-4-[1-hydroxy-2-(methylamino)ethyl]phenyl] 2,2-dimethylpropanoate
CID 89155196

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone?
The IUPAC name of [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone (CID 46705399) is [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone.
What is the SMILES notation for [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone?
The canonical SMILES for [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone is Nc1c(CC(O)O)cccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone?
The InChIKey is SZUMIJIQSQFYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7,13,18-19H,8,17H2.
What are the key properties of [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone?
[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone has a molecular weight of 336.19 g/mol, XLogP of 2.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone is sourced from PubChem (CID 46705399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).