4-amino-3-(3-propoxypropylamino)benzonitrile

C13H19N3O — CID 113444258

IUPAC4-amino-3-(3-propoxypropylamino)benzonitrile
SMILESCCCOCCCNc1cc(C#N)ccc1N
InChIInChI=1S/C13H19N3O/c1-2-7-17-8-3-6-16-13-9-11(10-14)4-5-12(13)15/h4-5,9,16H,2-3,6-8,15H2,1H3
InChIKeyLBAIOXWFCGWQGQ-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.37
Rot. Bonds7

About 4-amino-3-(3-propoxypropylamino)benzonitrile

4-amino-3-(3-propoxypropylamino)benzonitrile (PubChem CID 113444258) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-amino-3-(3-propoxypropylamino)benzonitrile.

Molecular Properties

Compound Name4-amino-3-(3-propoxypropylamino)benzonitrile
PubChem CID113444258
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-amino-3-(3-propoxypropylamino)benzonitrile
SMILESCCCOCCCNc1cc(C#N)ccc1N
InChIInChI=1S/C13H19N3O/c1-2-7-17-8-3-6-16-13-9-11(10-14)4-5-12(13)15/h4-5,9,16H,2-3,6-8,15H2,1H3
InChIKeyLBAIOXWFCGWQGQ-UHFFFAOYSA-N
XLogP2.37
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-methyl-3-(3-propoxypropylamino)benzamide
CID 82940087
4-amino-N,N-dimethyl-3-(3-propoxypropylamino)benzenesulfonamide
CID 82942122
4-amino-3-(4-hydroxypentylamino)benzonitrile
CID 106119787
3-amino-4-(3-methoxypropylamino)benzonitrile
CID 43518151
4-amino-3-[2-(3-methylphenoxy)ethylamino]benzonitrile
CID 104711772
4-amino-3-(3-hydroxybutylamino)benzonitrile
CID 104712041
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
4-amino-3-(3-pyrazol-1-ylpropylamino)benzonitrile
CID 104712294
2-(2-amino-5-cyanoanilino)ethylurea
CID 104712227
3-(3-propoxypropylamino)pyridine-4-carbonitrile
CID 82942075
4-amino-3-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 104711613
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-propoxypropylamino)benzonitrile?
The IUPAC name of 4-amino-3-(3-propoxypropylamino)benzonitrile (CID 113444258) is 4-amino-3-(3-propoxypropylamino)benzonitrile.
What is the SMILES notation for 4-amino-3-(3-propoxypropylamino)benzonitrile?
The canonical SMILES for 4-amino-3-(3-propoxypropylamino)benzonitrile is CCCOCCCNc1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-(3-propoxypropylamino)benzonitrile?
The InChIKey is LBAIOXWFCGWQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-7-17-8-3-6-16-13-9-11(10-14)4-5-12(13)15/h4-5,9,16H,2-3,6-8,15H2,1H3.
What are the key properties of 4-amino-3-(3-propoxypropylamino)benzonitrile?
4-amino-3-(3-propoxypropylamino)benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-propoxypropylamino)benzonitrile is sourced from PubChem (CID 113444258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).