(3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone

C16H16BrNO2 — CID 104662561

IUPAC(3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cccc(N)c2C)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-3-20-15-8-7-11(9-13(15)17)16(19)12-5-4-6-14(18)10(12)2/h4-9H,3,18H2,1-2H3
InChIKeyMDMVYALFIBGCEY-UHFFFAOYSA-N
MW334.21 g/mol
LogP3.97
Rot. Bonds4

About (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone

(3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone (PubChem CID 104662561) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone.

Molecular Properties

Compound Name(3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone
PubChem CID104662561
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name(3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone
SMILESCCOc1ccc(C(=O)c2cccc(N)c2C)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-3-20-15-8-7-11(9-13(15)17)16(19)12-5-4-6-14(18)10(12)2/h4-9H,3,18H2,1-2H3
InChIKeyMDMVYALFIBGCEY-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
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

(3-bromo-4-ethoxyphenyl)-(3-chloro-2-methylphenyl)methanone
CID 107096226
(2-amino-4,5-difluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662551
(3-bromo-2-chlorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104656941
(3-bromo-4-ethoxyphenyl)-(2-bromo-3-fluorophenyl)methanone
CID 104656856
(3-bromo-4-ethoxyphenyl)-(2,5-dimethylphenyl)methanone
CID 104656758
(5-amino-2-fluorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662550
(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methanone
CID 104656850
(3-bromo-4-ethoxyphenyl)-(3-fluorophenyl)methanone
CID 104656786
(3-bromo-4-ethoxyphenyl)-(3-iodophenyl)methanone
CID 113438012
(3-amino-4,5-dichlorophenyl)-(3-bromo-4-ethoxyphenyl)methanone
CID 104662563
(3-bromo-2-chlorophenyl)-(3-bromo-4-propoxyphenyl)methanone
CID 104657103
(3-bromo-4-ethoxyphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 104656819

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone?
The IUPAC name of (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone (CID 104662561) is (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone.
What is the SMILES notation for (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone?
The canonical SMILES for (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone is CCOc1ccc(C(=O)c2cccc(N)c2C)cc1Br.
What is the InChIKey of (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone?
The InChIKey is MDMVYALFIBGCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-3-20-15-8-7-11(9-13(15)17)16(19)12-5-4-6-14(18)10(12)2/h4-9H,3,18H2,1-2H3.
What are the key properties of (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone?
(3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone has a molecular weight of 334.21 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methylphenyl)-(3-bromo-4-ethoxyphenyl)methanone is sourced from PubChem (CID 104662561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).