3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile

C14H19IN2 — CID 65476575

IUPAC3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)Cc1ccc(I)cc1
InChIInChI=1S/C14H19IN2/c1-12(2)10-17(9-3-8-16)11-13-4-6-14(15)7-5-13/h4-7,12H,3,9-11H2,1-2H3
InChIKeyYQUZIRSLOZUIGH-UHFFFAOYSA-N
MW342.22 g/mol
LogP3.66
Rot. Bonds6

About 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile

3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile (PubChem CID 65476575) has the molecular formula C14H19IN2 and a molecular weight of 342.22 g/mol. Its IUPAC name is 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile
PubChem CID65476575
Molecular FormulaC14H19IN2
Molecular Weight342.22 g/mol
Exact Mass342.06
IUPAC Name3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile
SMILESCC(C)CN(CCC#N)Cc1ccc(I)cc1
InChIInChI=1S/C14H19IN2/c1-12(2)10-17(9-3-8-16)11-13-4-6-14(15)7-5-13/h4-7,12H,3,9-11H2,1-2H3
InChIKeyYQUZIRSLOZUIGH-UHFFFAOYSA-N
XLogP3.66
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile 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

Benzalkonium Chloride
CID 3014024
Benzododecinium Chloride
CID 8753
Pargyline
CID 4688
Benzylhexadecyldimethylammonium chloride
CID 31202
Benzyldimethylstearylammonium chloride
CID 31204
Benzyltrimethylammonium chloride
CID 5963
Benzyldimethyltetradecylammonium chloride
CID 8755
Benzododecinium Bromide
CID 23705
N,N-Dimethylbenzylamine
CID 7681
Benzyltrimethylammonium hydroxide
CID 66854
Benzyl triethylammonium chloride
CID 66133
Benzyltrimethylammonium methoxide
CID 8504

Frequently Asked Questions

What is the IUPAC name of 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The IUPAC name of 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile (CID 65476575) is 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile.
What is the SMILES notation for 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The canonical SMILES for 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile is CC(C)CN(CCC#N)Cc1ccc(I)cc1.
What is the InChIKey of 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile?
The InChIKey is YQUZIRSLOZUIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2/c1-12(2)10-17(9-3-8-16)11-13-4-6-14(15)7-5-13/h4-7,12H,3,9-11H2,1-2H3.
What are the key properties of 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile?
3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile has a molecular weight of 342.22 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile is sourced from PubChem (CID 65476575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).