1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone

C14H13BrN2O — CID 116604481

IUPAC1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone
SMILESCc1c(N)cccc1C(=O)Cc1cncc(Br)c1
InChIInChI=1S/C14H13BrN2O/c1-9-12(3-2-4-13(9)16)14(18)6-10-5-11(15)8-17-7-10/h2-5,7-8H,6,16H2,1H3
InChIKeyCVZDJUIUNLRZRY-UHFFFAOYSA-N
MW305.18 g/mol
LogP3.16
Rot. Bonds3

About 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone

1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone (PubChem CID 116604481) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone.

Molecular Properties

Compound Name1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone
PubChem CID116604481
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone
SMILESCc1c(N)cccc1C(=O)Cc1cncc(Br)c1
InChIInChI=1S/C14H13BrN2O/c1-9-12(3-2-4-13(9)16)14(18)6-10-5-11(15)8-17-7-10/h2-5,7-8H,6,16H2,1H3
InChIKeyCVZDJUIUNLRZRY-UHFFFAOYSA-N
XLogP3.16
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.16
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

2-(5-bromo-3-pyridinyl)-1-(3-methyl-4-pyridinyl)ethanone
CID 104799338
1-(3-amino-2-methylphenyl)-2-(3,4-dimethylphenyl)ethanone
CID 116604407
2-(5-bromo-3-pyridinyl)-1-quinoxalin-5-ylethanone
CID 105128928
2-(5-bromo-3-pyridinyl)-1-[2-[2-(methylamino)ethyl]phenyl]ethanone
CID 116613356
1-(3-amino-2-methylphenyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116604463
1-(3-amino-2-methylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 116604431
2-(5-bromo-3-pyridinyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanone
CID 105128880
1-(3-amino-2-methylphenyl)-2-(3-chloro-4-pyridinyl)ethanone
CID 116604299
2-(5-bromo-3-pyridinyl)-1-(3-methyl-2-pyridinyl)ethanone
CID 104798767
1-(3-amino-5-bromophenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116597271
2-(5-bromo-3-pyridinyl)-1-(6-methoxypyridazin-3-yl)ethanone
CID 103373346
2-(5-bromo-3-pyridinyl)-1-(5-methyl-1-benzofuran-2-yl)ethanone
CID 105128836

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone?
The IUPAC name of 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone (CID 116604481) is 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone.
What is the SMILES notation for 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone?
The canonical SMILES for 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone is Cc1c(N)cccc1C(=O)Cc1cncc(Br)c1.
What is the InChIKey of 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone?
The InChIKey is CVZDJUIUNLRZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-9-12(3-2-4-13(9)16)14(18)6-10-5-11(15)8-17-7-10/h2-5,7-8H,6,16H2,1H3.
What are the key properties of 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone?
1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone has a molecular weight of 305.18 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2-methylphenyl)-2-(5-bromo-3-pyridinyl)ethanone is sourced from PubChem (CID 116604481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).