2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile

C16H16BrN3 — CID 86696509

IUPAC2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](CCc1ccccc1)Nc1ccnc(Br)c1C#N
InChIInChI=1S/C16H16BrN3/c1-12(7-8-13-5-3-2-4-6-13)20-15-9-10-19-16(17)14(15)11-18/h2-6,9-10,12H,7-8H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyJAOVZLAKNMBCAG-LBPRGKRZSA-N
MW330.23 g/mol
LogP4.15
Rot. Bonds5

About 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile

2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile (PubChem CID 86696509) has the molecular formula C16H16BrN3 and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
PubChem CID86696509
Molecular FormulaC16H16BrN3
Molecular Weight330.23 g/mol
Exact Mass329.05
IUPAC Name2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile
SMILESC[C@@H](CCc1ccccc1)Nc1ccnc(Br)c1C#N
InChIInChI=1S/C16H16BrN3/c1-12(7-8-13-5-3-2-4-6-13)20-15-9-10-19-16(17)14(15)11-18/h2-6,9-10,12H,7-8H2,1H3,(H,19,20)/t12-/m0/s1
InChIKeyJAOVZLAKNMBCAG-LBPRGKRZSA-N
XLogP4.15
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile 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

5-bromo-2-(4-phenylbutan-2-ylamino)benzonitrile
CID 82708146
3-(4-phenylbutan-2-ylamino)pyridazine-4-carbonitrile
CID 80510445
2-(4-phenylbutan-2-ylamino)benzene-1,3-dicarbonitrile
CID 133498329
N-(4-phenylbutan-2-yl)quinolin-8-amine
CID 43098678
4-[(4-phenylbutan-2-ylamino)methyl]pyridine-2-carbonitrile
CID 63882521
1-methyl-N-(4-phenylbutan-2-yl)imidazol-2-amine
CID 62133485
3-amino-5-(4-phenylbutan-2-ylamino)thiophene-2,4-dicarbonitrile
CID 103508812
1,3-dimethyl-5-(4-phenylbutan-2-ylamino)pyrido[2,3-d]pyrimidine-2,4-dione
CID 16845484
2-bromo-5-fluoro-N-(4-phenylbutan-2-yl)aniline
CID 107632948
4-bromo-2-N-(4-phenylbutan-2-yl)benzene-1,2-diamine
CID 65342611
N-(4-phenylbutan-2-yl)-2-(trifluoromethyl)aniline
CID 43098311
4-N,4-N-dimethyl-3-N-(4-phenylbutan-2-yl)pyridine-3,4-diamine
CID 43678643

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile (CID 86696509) is 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile is C[C@@H](CCc1ccccc1)Nc1ccnc(Br)c1C#N.
What is the InChIKey of 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile?
The InChIKey is JAOVZLAKNMBCAG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H16BrN3/c1-12(7-8-13-5-3-2-4-6-13)20-15-9-10-19-16(17)14(15)11-18/h2-6,9-10,12H,7-8H2,1H3,(H,19,20)/t12-/m0/s1.
What are the key properties of 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile?
2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile has a molecular weight of 330.23 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[[(2S)-4-phenylbutan-2-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 86696509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).