4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile

C17H17BrN2 — CID 43740761

IUPAC4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)(NCc1ccc(C#N)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2/c1-17(2,15-7-9-16(18)10-8-15)20-12-14-5-3-13(11-19)4-6-14/h3-10,20H,12H2,1-2H3
InChIKeyNITDXVAFTLRFDL-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.35
Rot. Bonds4

About 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile

4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile (PubChem CID 43740761) has the molecular formula C17H17BrN2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile
PubChem CID43740761
Molecular FormulaC17H17BrN2
Molecular Weight329.24 g/mol
Exact Mass328.06
IUPAC Name4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile
SMILESCC(C)(NCc1ccc(C#N)cc1)c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2/c1-17(2,15-7-9-16(18)10-8-15)20-12-14-5-3-13(11-19)4-6-14/h3-10,20H,12H2,1-2H3
InChIKeyNITDXVAFTLRFDL-UHFFFAOYSA-N
XLogP4.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile 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-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
CID 43740669
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
2-(4-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]propan-2-amine
CID 60789418
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile
CID 103911853
2-(4-bromophenyl)-N-[(4-chloro-3-fluorophenyl)methyl]propan-2-amine
CID 63447083
4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]-2-methoxyphenol
CID 43740703
2-(4-bromophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46591143
4-[(chloroamino)methyl]benzonitrile;hydrate
CID 142785100
4-[(5-bromo-2-chloroanilino)methyl]benzonitrile
CID 55130313
5-bromo-2-[(4-tert-butylphenyl)methylamino]benzonitrile
CID 82693179
2-(4-bromophenyl)-N-(1H-pyrrol-2-ylmethyl)propan-2-amine
CID 62327708
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile?
The IUPAC name of 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile (CID 43740761) is 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile is CC(C)(NCc1ccc(C#N)cc1)c1ccc(Br)cc1.
What is the InChIKey of 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile?
The InChIKey is NITDXVAFTLRFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2/c1-17(2,15-7-9-16(18)10-8-15)20-12-14-5-3-13(11-19)4-6-14/h3-10,20H,12H2,1-2H3.
What are the key properties of 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile?
4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile has a molecular weight of 329.24 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]benzonitrile is sourced from PubChem (CID 43740761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).