2-chloro-4-(pentylamino)benzonitrile

C12H15ClN2 — CID 43168369

IUPAC2-chloro-4-(pentylamino)benzonitrile
SMILESCCCCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h5-6,8,15H,2-4,7H2,1H3
InChIKeyMSDRXCHYPFRMEB-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.81
Rot. Bonds5

About 2-chloro-4-(pentylamino)benzonitrile

2-chloro-4-(pentylamino)benzonitrile (PubChem CID 43168369) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-chloro-4-(pentylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-4-(pentylamino)benzonitrile
PubChem CID43168369
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-chloro-4-(pentylamino)benzonitrile
SMILESCCCCCNc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h5-6,8,15H,2-4,7H2,1H3
InChIKeyMSDRXCHYPFRMEB-UHFFFAOYSA-N
XLogP3.81
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-4-(pentylamino)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-(4-methylsulfanylbutylamino)benzonitrile
CID 115637379
4-(3-aminopropylamino)-2-chlorobenzonitrile
CID 62944504
2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
2-chloro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 79040119
2-amino-4-(octylamino)benzonitrile
CID 115566143
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
3-chloro-N-dodecyl-4-methylaniline
CID 63487569
2-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 62945557
2-chloro-4-(3,3-diethoxypropylamino)benzonitrile
CID 81093718
5-(3-chloro-4-cyanoanilino)-2-methylpentanoic acid
CID 104683258
2-chloro-4-[[(E)-pent-3-enyl]amino]benzonitrile
CID 115628484
2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
CID 112690472

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(pentylamino)benzonitrile?
The IUPAC name of 2-chloro-4-(pentylamino)benzonitrile (CID 43168369) is 2-chloro-4-(pentylamino)benzonitrile.
What is the SMILES notation for 2-chloro-4-(pentylamino)benzonitrile?
The canonical SMILES for 2-chloro-4-(pentylamino)benzonitrile is CCCCCNc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(pentylamino)benzonitrile?
The InChIKey is MSDRXCHYPFRMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-2-3-4-7-15-11-6-5-10(9-14)12(13)8-11/h5-6,8,15H,2-4,7H2,1H3.
What are the key properties of 2-chloro-4-(pentylamino)benzonitrile?
2-chloro-4-(pentylamino)benzonitrile has a molecular weight of 222.72 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(pentylamino)benzonitrile is sourced from PubChem (CID 43168369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).