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

C14H12BrNO2 — CID 125294611

IUPAC[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
SMILESNc1c(CO)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO2/c15-11-6-4-9(5-7-11)14(18)12-3-1-2-10(8-17)13(12)16/h1-7,17H,8,16H2
InChIKeyLUQCARXBVAZBIY-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.75
Rot. Bonds3

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

[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone (PubChem CID 125294611) has the molecular formula C14H12BrNO2 and a molecular weight of 306.16 g/mol. Its IUPAC name is [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
PubChem CID125294611
Molecular FormulaC14H12BrNO2
Molecular Weight306.16 g/mol
Exact Mass305.01
IUPAC Name[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
SMILESNc1c(CO)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO2/c15-11-6-4-9(5-7-11)14(18)12-3-1-2-10(8-17)13(12)16/h1-7,17H,8,16H2
InChIKeyLUQCARXBVAZBIY-UHFFFAOYSA-N
XLogP2.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
CID 146639901
CID 53396336
CID 53396336
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
CID 46705399
[5-(4-bromobenzoyl)naphthalen-1-yl]-(4-bromophenyl)methanone
CID 19777087
2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid
CID 169224678
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
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
(4-bromophenyl)-[2-(4-bromophenyl)phenyl]methanone
CID 141419819
2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid
CID 19612076

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone?
The IUPAC name of [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone (CID 125294611) is [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone.
What is the SMILES notation for [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone?
The canonical SMILES for [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone is Nc1c(CO)cccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone?
The InChIKey is LUQCARXBVAZBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2/c15-11-6-4-9(5-7-11)14(18)12-3-1-2-10(8-17)13(12)16/h1-7,17H,8,16H2.
What are the key properties of [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone?
[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone has a molecular weight of 306.16 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone is sourced from PubChem (CID 125294611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).