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

C15H23N3 — CID 106022405

IUPAC2-amino-4-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C#N)c(N)c1
InChIInChI=1S/C15H23N3/c1-3-5-7-13(6-4-2)18-14-9-8-12(11-16)15(17)10-14/h8-10,13,18H,3-7,17H2,1-2H3
InChIKeyUZRHVWFECCDGJS-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.91
Rot. Bonds7

About 2-amino-4-(octan-4-ylamino)benzonitrile

2-amino-4-(octan-4-ylamino)benzonitrile (PubChem CID 106022405) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-amino-4-(octan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-amino-4-(octan-4-ylamino)benzonitrile
PubChem CID106022405
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name2-amino-4-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1ccc(C#N)c(N)c1
InChIInChI=1S/C15H23N3/c1-3-5-7-13(6-4-2)18-14-9-8-12(11-16)15(17)10-14/h8-10,13,18H,3-7,17H2,1-2H3
InChIKeyUZRHVWFECCDGJS-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

2-fluoro-4-(octan-4-ylamino)benzonitrile
CID 106024605
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
2-amino-4-(octylamino)benzonitrile
CID 115566143
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537
2-fluoro-5-(undecan-6-ylamino)benzonitrile
CID 63477977
2-methoxy-4-N-octan-4-ylbenzene-1,4-diamine
CID 114137996
4-N-octan-4-yl-2-propoxybenzene-1,4-diamine
CID 106022654
4-N-octan-4-yl-2-propan-2-yloxybenzene-1,4-diamine
CID 106022537
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
2-(1-aminohexan-2-ylamino)-5-bromobenzonitrile
CID 114894145
4-methyl-N-octan-4-ylaniline
CID 12779858

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(octan-4-ylamino)benzonitrile?
The IUPAC name of 2-amino-4-(octan-4-ylamino)benzonitrile (CID 106022405) is 2-amino-4-(octan-4-ylamino)benzonitrile.
What is the SMILES notation for 2-amino-4-(octan-4-ylamino)benzonitrile?
The canonical SMILES for 2-amino-4-(octan-4-ylamino)benzonitrile is CCCCC(CCC)Nc1ccc(C#N)c(N)c1.
What is the InChIKey of 2-amino-4-(octan-4-ylamino)benzonitrile?
The InChIKey is UZRHVWFECCDGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-3-5-7-13(6-4-2)18-14-9-8-12(11-16)15(17)10-14/h8-10,13,18H,3-7,17H2,1-2H3.
What are the key properties of 2-amino-4-(octan-4-ylamino)benzonitrile?
2-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 2-amino-4-(octan-4-ylamino)benzonitrile is sourced from PubChem (CID 106022405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).