2-amino-6-(butylamino)benzonitrile

C11H15N3 — CID 12715720

IUPAC2-amino-6-(butylamino)benzonitrile
SMILESCCCCNc1cccc(N)c1C#N
InChIInChI=1S/C11H15N3/c1-2-3-7-14-11-6-4-5-10(13)9(11)8-12/h4-6,14H,2-3,7,13H2,1H3
InChIKeyJVLXIXLQBRORTF-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.35
Rot. Bonds4

About 2-amino-6-(butylamino)benzonitrile

2-amino-6-(butylamino)benzonitrile (PubChem CID 12715720) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 2-amino-6-(butylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-6-(butylamino)benzonitrile
PubChem CID12715720
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name2-amino-6-(butylamino)benzonitrile
SMILESCCCCNc1cccc(N)c1C#N
InChIInChI=1S/C11H15N3/c1-2-3-7-14-11-6-4-5-10(13)9(11)8-12/h4-6,14H,2-3,7,13H2,1H3
InChIKeyJVLXIXLQBRORTF-UHFFFAOYSA-N
XLogP2.35
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-6-(octylamino)benzonitrile
CID 107803295
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
1-N-butyl-3-fluorobenzene-1,2-diamine
CID 60783282
2-(dodecylamino)benzonitrile
CID 63488308
3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile
CID 58445511
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile
CID 114887508
ethane;2-N-propylbenzene-1,2-diamine
CID 91196578
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
1-N-butyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726650
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
3-N-[3-(dimethylamino)propyl]benzene-1,2,3-triamine
CID 86225752

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(butylamino)benzonitrile?
The IUPAC name of 2-amino-6-(butylamino)benzonitrile (CID 12715720) is 2-amino-6-(butylamino)benzonitrile.
What is the SMILES notation for 2-amino-6-(butylamino)benzonitrile?
The canonical SMILES for 2-amino-6-(butylamino)benzonitrile is CCCCNc1cccc(N)c1C#N.
What is the InChIKey of 2-amino-6-(butylamino)benzonitrile?
The InChIKey is JVLXIXLQBRORTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3/c1-2-3-7-14-11-6-4-5-10(13)9(11)8-12/h4-6,14H,2-3,7,13H2,1H3.
What are the key properties of 2-amino-6-(butylamino)benzonitrile?
2-amino-6-(butylamino)benzonitrile has a molecular weight of 189.26 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(butylamino)benzonitrile is sourced from PubChem (CID 12715720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).