3-amino-4-(octan-4-ylamino)benzonitrile

C15H23N3 — CID 114137975

IUPAC3-amino-4-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C#N)cc1N
InChIInChI=1S/C15H23N3/c1-3-5-7-13(6-4-2)18-15-9-8-12(11-16)10-14(15)17/h8-10,13,18H,3-7,17H2,1-2H3
InChIKeyVAWJSEJHMDXOPO-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.91
Rot. Bonds7

About 3-amino-4-(octan-4-ylamino)benzonitrile

3-amino-4-(octan-4-ylamino)benzonitrile (PubChem CID 114137975) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-amino-4-(octan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name3-amino-4-(octan-4-ylamino)benzonitrile
PubChem CID114137975
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name3-amino-4-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C#N)cc1N
InChIInChI=1S/C15H23N3/c1-3-5-7-13(6-4-2)18-15-9-8-12(11-16)10-14(15)17/h8-10,13,18H,3-7,17H2,1-2H3
InChIKeyVAWJSEJHMDXOPO-UHFFFAOYSA-N
XLogP3.91
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(hexan-2-ylamino)benzonitrile
CID 62196415
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
2-amino-4-(octan-4-ylamino)benzonitrile
CID 106022405
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
4,5-dimethyl-2-N-octan-4-ylbenzene-1,2-diamine
CID 114281304
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951
3-amino-N,N-dimethyl-4-(octan-4-ylamino)benzamide
CID 106022696
ethyl 3-amino-4-(octan-4-ylamino)benzoate
CID 106028442
N-(2-amino-4-cyanophenyl)butane-1-sulfonamide
CID 78965267
4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(octan-4-ylamino)benzonitrile?
The IUPAC name of 3-amino-4-(octan-4-ylamino)benzonitrile (CID 114137975) is 3-amino-4-(octan-4-ylamino)benzonitrile.
What is the SMILES notation for 3-amino-4-(octan-4-ylamino)benzonitrile?
The canonical SMILES for 3-amino-4-(octan-4-ylamino)benzonitrile is CCCCC(CCC)Nc1ccc(C#N)cc1N.
What is the InChIKey of 3-amino-4-(octan-4-ylamino)benzonitrile?
The InChIKey is VAWJSEJHMDXOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-3-5-7-13(6-4-2)18-15-9-8-12(11-16)10-14(15)17/h8-10,13,18H,3-7,17H2,1-2H3.
What are the key properties of 3-amino-4-(octan-4-ylamino)benzonitrile?
3-amino-4-(octan-4-ylamino)benzonitrile has a molecular weight of 245.37 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(octan-4-ylamino)benzonitrile is sourced from PubChem (CID 114137975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).