3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile

C17H26N2 — CID 21044621

IUPAC3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile
SMILESCCCN(CCC#N)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C17H26N2/c1-4-12-19(13-6-11-18)14-16-7-9-17(10-8-16)15(3)5-2/h7-10,15H,4-6,12-14H2,1-3H3
InChIKeyQIKNRCOWTRWIJE-UHFFFAOYSA-N
MW258.41 g/mol
LogP4.33
Rot. Bonds8

About 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile

3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile (PubChem CID 21044621) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile.

Molecular Properties

Compound Name3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile
PubChem CID21044621
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile
SMILESCCCN(CCC#N)Cc1ccc(C(C)CC)cc1
InChIInChI=1S/C17H26N2/c1-4-12-19(13-6-11-18)14-16-7-9-17(10-8-16)15(3)5-2/h7-10,15H,4-6,12-14H2,1-3H3
InChIKeyQIKNRCOWTRWIJE-UHFFFAOYSA-N
XLogP4.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(4-butan-2-ylphenyl)methyl-propylamino]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

3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 54940299
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile
CID 43084546
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
3-[(4-iodophenyl)methyl-(2-methylpropyl)amino]propanenitrile
CID 65476575
N-ethyl-2-[4-[[ethyl(propyl)amino]methyl]phenyl]propan-1-amine
CID 105346832
1-butan-2-yl-4-ethylbenzene;ethane;N-ethyl-N-methylpropan-1-amine;2-methylbutane
CID 159928201
N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-propylpropan-1-amine
CID 55070316
[(4-butan-2-ylphenyl)methyl-methylamino]methanol
CID 115229112
2-[(4-chlorophenyl)methyl-propylamino]acetonitrile
CID 12861903
1-butan-2-yl-4-(2-chloroethyl)benzene
CID 82255556
2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid
CID 105345931
5-(4-butan-2-ylphenyl)-5-oxopentanenitrile
CID 112508119

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile?
The IUPAC name of 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile (CID 21044621) is 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile.
What is the SMILES notation for 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile?
The canonical SMILES for 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile is CCCN(CCC#N)Cc1ccc(C(C)CC)cc1.
What is the InChIKey of 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile?
The InChIKey is QIKNRCOWTRWIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-4-12-19(13-6-11-18)14-16-7-9-17(10-8-16)15(3)5-2/h7-10,15H,4-6,12-14H2,1-3H3.
What are the key properties of 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile?
3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile has a molecular weight of 258.41 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-ylphenyl)methyl-propylamino]propanenitrile is sourced from PubChem (CID 21044621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).