3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile

C17H18FN3 — CID 107118550

IUPAC3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
SMILESCCCN(Cc1cccc(C#N)c1F)c1cccc(N)c1
InChIInChI=1S/C17H18FN3/c1-2-9-21(16-8-4-7-15(20)10-16)12-14-6-3-5-13(11-19)17(14)18/h3-8,10H,2,9,12,20H2,1H3
InChIKeySKAQDQDFKAYANY-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.70
Rot. Bonds5

About 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile

3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile (PubChem CID 107118550) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
PubChem CID107118550
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
SMILESCCCN(Cc1cccc(C#N)c1F)c1cccc(N)c1
InChIInChI=1S/C17H18FN3/c1-2-9-21(16-8-4-7-15(20)10-16)12-14-6-3-5-13(11-19)17(14)18/h3-8,10H,2,9,12,20H2,1H3
InChIKeySKAQDQDFKAYANY-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'}

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Related Compounds

3-[(N-ethyl-3-methylanilino)methyl]-2-fluorobenzonitrile
CID 107114931
3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
CID 107118536
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
3-N-ethyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 39348291
3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 106864224
3-N-propyl-3-N-(pyrimidin-2-ylmethyl)benzene-1,3-diamine
CID 63230380
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
2-[(N-butylanilino)methyl]-4-fluorobenzonitrile
CID 107902866
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
CID 60877231

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile (CID 107118550) is 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile is CCCN(Cc1cccc(C#N)c1F)c1cccc(N)c1.
What is the InChIKey of 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile?
The InChIKey is SKAQDQDFKAYANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-2-9-21(16-8-4-7-15(20)10-16)12-14-6-3-5-13(11-19)17(14)18/h3-8,10H,2,9,12,20H2,1H3.
What are the key properties of 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile?
3-[(3-amino-N-propylanilino)methyl]-2-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 3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107118550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).