2-amino-4-(octylamino)benzonitrile

C15H23N3 — CID 115566143

IUPAC2-amino-4-(octylamino)benzonitrile
SMILESCCCCCCCCNc1ccc(C#N)c(N)c1
InChIInChI=1S/C15H23N3/c1-2-3-4-5-6-7-10-18-14-9-8-13(12-16)15(17)11-14/h8-9,11,18H,2-7,10,17H2,1H3
InChIKeyKWAXHJLLOQBMLQ-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.91
Rot. Bonds8

About 2-amino-4-(octylamino)benzonitrile

2-amino-4-(octylamino)benzonitrile (PubChem CID 115566143) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-amino-4-(octylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-4-(octylamino)benzonitrile
PubChem CID115566143
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name2-amino-4-(octylamino)benzonitrile
SMILESCCCCCCCCNc1ccc(C#N)c(N)c1
InChIInChI=1S/C15H23N3/c1-2-3-4-5-6-7-10-18-14-9-8-13(12-16)15(17)11-14/h8-9,11,18H,2-7,10,17H2,1H3
InChIKeyKWAXHJLLOQBMLQ-UHFFFAOYSA-N
XLogP3.91
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.91
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-chloro-4-(pentylamino)benzonitrile
CID 43168369
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
4-(decylamino)benzonitrile
CID 23349332
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
2-(3-amino-4-cyanoanilino)ethylurea
CID 83116890
1-[2-amino-4-(decylamino)phenyl]ethanone
CID 104529025
2-amino-N-methyl-4-(octylamino)benzenesulfonamide
CID 115566200
N-heptyl-3,4-dimethylaniline
CID 43129292
4-chloro-2-(decylamino)benzonitrile
CID 64919418
2-amino-4-[2-(1-methylpyrazol-3-yl)ethylamino]benzonitrile
CID 106103978
3-N-octadecylbenzene-1,3-diamine
CID 154090035

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(octylamino)benzonitrile?
The IUPAC name of 2-amino-4-(octylamino)benzonitrile (CID 115566143) is 2-amino-4-(octylamino)benzonitrile.
What is the SMILES notation for 2-amino-4-(octylamino)benzonitrile?
The canonical SMILES for 2-amino-4-(octylamino)benzonitrile is CCCCCCCCNc1ccc(C#N)c(N)c1.
What is the InChIKey of 2-amino-4-(octylamino)benzonitrile?
The InChIKey is KWAXHJLLOQBMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-2-3-4-5-6-7-10-18-14-9-8-13(12-16)15(17)11-14/h8-9,11,18H,2-7,10,17H2,1H3.
What are the key properties of 2-amino-4-(octylamino)benzonitrile?
2-amino-4-(octylamino)benzonitrile has a molecular weight of 245.37 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(octylamino)benzonitrile is sourced from PubChem (CID 115566143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).