(2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone

C16H16BrNO2 — CID 116591865

IUPAC(2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)c2ccc(Br)cc2N)c1
InChIInChI=1S/C16H16BrNO2/c1-10(2)20-13-5-3-4-11(8-13)16(19)14-7-6-12(17)9-15(14)18/h3-10H,18H2,1-2H3
InChIKeyDBHCLEDKXHRHFT-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.05
Rot. Bonds4

About (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone

(2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone (PubChem CID 116591865) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone
PubChem CID116591865
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1cccc(C(=O)c2ccc(Br)cc2N)c1
InChIInChI=1S/C16H16BrNO2/c1-10(2)20-13-5-3-4-11(8-13)16(19)14-7-6-12(17)9-15(14)18/h3-10H,18H2,1-2H3
InChIKeyDBHCLEDKXHRHFT-UHFFFAOYSA-N
XLogP4.05
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.05
H-Bond Donors ≤ 51
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

(2,4-dibromophenyl)-(3-propan-2-yloxyphenyl)methanone
CID 107944669
(2-amino-4-bromophenyl)-(3-chlorophenyl)methanone
CID 116591876
(2-amino-4-bromophenyl)-(3-fluorophenyl)methanone
CID 116591874
(2-amino-4-methoxyphenyl)-(3-methoxyphenyl)methanone
CID 22229235
(5-bromo-4-methylthiophen-2-yl)-(3-propan-2-yloxyphenyl)methanone
CID 79996537
(4-bromo-5-chloro-2-fluorophenyl)-(3-propan-2-yloxyphenyl)methanone
CID 105398308
N-(3-amino-4-bromophenyl)-3-propan-2-yloxybenzamide
CID 79753661
(3-aminophenyl)-(2-ethyl-4-propan-2-yloxyphenyl)methanone
CID 82267425
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
(3,4-dimethylphenyl)-(3-propan-2-yloxyphenyl)methanone
CID 63491128
(3-propan-2-yloxyphenyl)-(2,4,6-trimethylphenyl)methanone
CID 63492313
(2-amino-4-bromophenyl)-(3,4-difluorophenyl)methanone
CID 116591705

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone (CID 116591865) is (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone is CC(C)Oc1cccc(C(=O)c2ccc(Br)cc2N)c1.
What is the InChIKey of (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone?
The InChIKey is DBHCLEDKXHRHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10(2)20-13-5-3-4-11(8-13)16(19)14-7-6-12(17)9-15(14)18/h3-10H,18H2,1-2H3.
What are the key properties of (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone?
(2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone has a molecular weight of 334.21 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(3-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 116591865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).