(2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone

C16H17BrN2O — CID 99646789

IUPAC(2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone
SMILESCC(C)c1cccc(C(=O)[C@@H](Br)c2ccnc(N)c2)c1
InChIInChI=1S/C16H17BrN2O/c1-10(2)11-4-3-5-13(8-11)16(20)15(17)12-6-7-19-14(18)9-12/h3-10,15H,1-2H3,(H2,18,19)/t15-/m0/s1
InChIKeyVPORXQXISKZAPH-HNNXBMFYSA-N
MW333.23 g/mol
LogP4.11
Rot. Bonds4

About (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone

(2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone (PubChem CID 99646789) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name(2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone
PubChem CID99646789
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name(2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone
SMILESCC(C)c1cccc(C(=O)[C@@H](Br)c2ccnc(N)c2)c1
InChIInChI=1S/C16H17BrN2O/c1-10(2)11-4-3-5-13(8-11)16(20)15(17)12-6-7-19-14(18)9-12/h3-10,15H,1-2H3,(H2,18,19)/t15-/m0/s1
InChIKeyVPORXQXISKZAPH-HNNXBMFYSA-N
XLogP4.11
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone 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-bromo-1-(3-propan-2-ylphenyl)-2-pyridin-4-ylethanone
CID 22282239
2-chloro-1-(3-propan-2-ylphenyl)propan-1-one
CID 131009235
methane;2-methyl-5-propan-2-ylpyrimidine;4-propan-2-ylpyridin-2-amine
CID 158182176
(2R)-2-bromo-1-(3-ethylphenyl)-2-pyridin-4-ylethanone
CID 99717827
(2S)-2-bromo-1-(3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 99640942
4-[(1R)-1-aminoethyl]pyridin-2-amine
CID 55274055
2-phenyl-1-(3-propan-2-ylphenyl)butan-1-one
CID 146007205
(1S,2S)-1-amino-1-(2-amino-4-pyridinyl)propan-2-ol
CID 55291915
(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602
2-bromo-1-(3-methoxyphenyl)-2-pyridin-3-ylethanone;hydrobromide
CID 22282260
1,2-di(propan-2-yl)benzene;3-propan-2-ylbenzamide
CID 170970604
4-[(3-propan-2-ylphenoxy)methyl]pyridin-2-amine
CID 62464940

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone?
The IUPAC name of (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone (CID 99646789) is (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone.
What is the SMILES notation for (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone?
The canonical SMILES for (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone is CC(C)c1cccc(C(=O)[C@@H](Br)c2ccnc(N)c2)c1.
What is the InChIKey of (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone?
The InChIKey is VPORXQXISKZAPH-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c1-10(2)11-4-3-5-13(8-11)16(20)15(17)12-6-7-19-14(18)9-12/h3-10,15H,1-2H3,(H2,18,19)/t15-/m0/s1.
What are the key properties of (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone?
(2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone has a molecular weight of 333.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-amino-4-pyridinyl)-2-bromo-1-(3-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 99646789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).