4-(4-propylanilino)butanenitrile

C13H18N2 — CID 43216271

IUPAC4-(4-propylanilino)butanenitrile
SMILESCCCc1ccc(NCCCC#N)cc1
InChIInChI=1S/C13H18N2/c1-2-5-12-6-8-13(9-7-12)15-11-4-3-10-14/h6-9,15H,2-5,11H2,1H3
InChIKeyZLDZCUBELQKQML-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.35
Rot. Bonds6

About 4-(4-propylanilino)butanenitrile

4-(4-propylanilino)butanenitrile (PubChem CID 43216271) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 4-(4-propylanilino)butanenitrile.

Molecular Properties

Compound Name4-(4-propylanilino)butanenitrile
PubChem CID43216271
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name4-(4-propylanilino)butanenitrile
SMILESCCCc1ccc(NCCCC#N)cc1
InChIInChI=1S/C13H18N2/c1-2-5-12-6-8-13(9-7-12)15-11-4-3-10-14/h6-9,15H,2-5,11H2,1H3
InChIKeyZLDZCUBELQKQML-UHFFFAOYSA-N
XLogP3.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-ethylsulfanylanilino)butanenitrile
CID 115231467
4-(4-ethoxyanilino)butanenitrile
CID 28569601
4-(3-cyanopropylamino)benzonitrile
CID 28582716
6-(4-propylanilino)hexan-1-ol
CID 103868001
N-[3-(4-propylphenyl)propyl]aniline
CID 90752574
2-methyl-3-(4-propylanilino)propanenitrile
CID 43243989
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741
2-(4-propylanilino)ethanethiol
CID 115223632
4-[2-(4-ethylphenyl)ethylamino]butanenitrile
CID 115231880
4-[4-(trifluoromethyl)anilino]butanenitrile
CID 28575681
3-methyl-2-[(4-propylanilino)methyl]butanenitrile
CID 115254222
4-(2-chloroethyl)-N-pentylaniline
CID 65023933

Frequently Asked Questions

What is the IUPAC name of 4-(4-propylanilino)butanenitrile?
The IUPAC name of 4-(4-propylanilino)butanenitrile (CID 43216271) is 4-(4-propylanilino)butanenitrile.
What is the SMILES notation for 4-(4-propylanilino)butanenitrile?
The canonical SMILES for 4-(4-propylanilino)butanenitrile is CCCc1ccc(NCCCC#N)cc1.
What is the InChIKey of 4-(4-propylanilino)butanenitrile?
The InChIKey is ZLDZCUBELQKQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-2-5-12-6-8-13(9-7-12)15-11-4-3-10-14/h6-9,15H,2-5,11H2,1H3.
What are the key properties of 4-(4-propylanilino)butanenitrile?
4-(4-propylanilino)butanenitrile has a molecular weight of 202.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylanilino)butanenitrile is sourced from PubChem (CID 43216271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).