4-(2-benzylanilino)butanenitrile

C17H18N2 — CID 28578029

IUPAC4-(2-benzylanilino)butanenitrile
SMILESN#CCCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C17H18N2/c18-12-6-7-13-19-17-11-5-4-10-16(17)14-15-8-2-1-3-9-15/h1-5,8-11,19H,6-7,13-14H2
InChIKeyAALOZZIJFXWDIE-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.99
Rot. Bonds6

About 4-(2-benzylanilino)butanenitrile

4-(2-benzylanilino)butanenitrile (PubChem CID 28578029) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-(2-benzylanilino)butanenitrile.

Molecular Properties

Compound Name4-(2-benzylanilino)butanenitrile
PubChem CID28578029
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name4-(2-benzylanilino)butanenitrile
SMILESN#CCCCNc1ccccc1Cc1ccccc1
InChIInChI=1S/C17H18N2/c18-12-6-7-13-19-17-11-5-4-10-16(17)14-15-8-2-1-3-9-15/h1-5,8-11,19H,6-7,13-14H2
InChIKeyAALOZZIJFXWDIE-UHFFFAOYSA-N
XLogP3.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.99
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

2-benzyl-N-(3-fluoropropyl)aniline
CID 81106198
2-benzyl-N-pent-3-ynylaniline
CID 104806026
2-benzyl-N-(3-methylsulfanylpropyl)aniline
CID 28534154
4-(2-iodoanilino)butanenitrile
CID 28876808
2-benzyl-N-hept-6-enylaniline
CID 107006464
2-benzyl-N-(3,3,3-trifluoropropyl)aniline
CID 64554179
methyl 4-(2-benzylanilino)butanoate
CID 43377876
2-(2-benzylanilino)propanenitrile
CID 54941633
2-benzyl-N-[2-(4-methylphenyl)ethyl]aniline
CID 22457026
(2S)-1-N-(2-benzylphenyl)propane-1,2-diamine
CID 112736608
1-(2-benzylanilino)propan-2-ol
CID 60884761
2-benzyl-N-(2-pyrrolidin-1-ylethyl)aniline
CID 11437461

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzylanilino)butanenitrile?
The IUPAC name of 4-(2-benzylanilino)butanenitrile (CID 28578029) is 4-(2-benzylanilino)butanenitrile.
What is the SMILES notation for 4-(2-benzylanilino)butanenitrile?
The canonical SMILES for 4-(2-benzylanilino)butanenitrile is N#CCCCNc1ccccc1Cc1ccccc1.
What is the InChIKey of 4-(2-benzylanilino)butanenitrile?
The InChIKey is AALOZZIJFXWDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c18-12-6-7-13-19-17-11-5-4-10-16(17)14-15-8-2-1-3-9-15/h1-5,8-11,19H,6-7,13-14H2.
What are the key properties of 4-(2-benzylanilino)butanenitrile?
4-(2-benzylanilino)butanenitrile has a molecular weight of 250.35 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzylanilino)butanenitrile is sourced from PubChem (CID 28578029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).