2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile

C17H18FN3 — CID 60877231

IUPAC2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
SMILESCCCN(Cc1ccccc1N)c1cccc(F)c1C#N
InChIInChI=1S/C17H18FN3/c1-2-10-21(12-13-6-3-4-8-16(13)20)17-9-5-7-15(18)14(17)11-19/h3-9H,2,10,12,20H2,1H3
InChIKeyLROVMFGPANFLFS-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.70
Rot. Bonds5

About 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile

2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile (PubChem CID 60877231) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
PubChem CID60877231
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
SMILESCCCN(Cc1ccccc1N)c1cccc(F)c1C#N
InChIInChI=1S/C17H18FN3/c1-2-10-21(12-13-6-3-4-8-16(13)20)17-9-5-7-15(18)14(17)11-19/h3-9H,2,10,12,20H2,1H3
InChIKeyLROVMFGPANFLFS-UHFFFAOYSA-N
XLogP3.70
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile 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-[(3-amino-2,2-dimethylpropyl)-propylamino]-6-fluorobenzonitrile
CID 79662117
2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
CID 62493361
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
CID 82788895
2-[(2-aminophenyl)methyl-ethylamino]benzonitrile
CID 60877021
2-N-[(2,3-dichlorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
CID 107306759
3-(N-benzyl-2-cyano-3-fluoroanilino)propanamide
CID 133383931
2-[(2-aminophenyl)methyl-methylamino]-6-chlorobenzonitrile
CID 62497687
2-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 43459900
2-[(2-aminophenyl)methyl-propylamino]pyridine-4-carbonitrile
CID 60877236
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
2-(2-amino-N-propylanilino)acetonitrile
CID 63230761
2-[(2-cyano-3-fluorophenyl)methyl]-6-fluorobenzonitrile
CID 167304274

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile?
The IUPAC name of 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile (CID 60877231) is 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile.
What is the SMILES notation for 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile?
The canonical SMILES for 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile is CCCN(Cc1ccccc1N)c1cccc(F)c1C#N.
What is the InChIKey of 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile?
The InChIKey is LROVMFGPANFLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-2-10-21(12-13-6-3-4-8-16(13)20)17-9-5-7-15(18)14(17)11-19/h3-9H,2,10,12,20H2,1H3.
What are the key properties of 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile?
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile has a molecular weight of 283.35 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile is sourced from PubChem (CID 60877231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).