N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide

C13H14FN5O — CID 18071045

IUPACN-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide
SMILESN#CCN(CC#N)CCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C13H14FN5O/c14-11-2-1-10(9-12(11)17)18-13(20)3-6-19(7-4-15)8-5-16/h1-2,9H,3,6-8,17H2,(H,18,20)
InChIKeyAUAVNOKPFUUDBS-UHFFFAOYSA-N
MW275.29 g/mol
LogP1.09
Rot. Bonds6

About N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide

N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide (PubChem CID 18071045) has the molecular formula C13H14FN5O and a molecular weight of 275.29 g/mol. Its IUPAC name is N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide.

Molecular Properties

Compound NameN-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide
PubChem CID18071045
Molecular FormulaC13H14FN5O
Molecular Weight275.29 g/mol
Exact Mass275.12
IUPAC NameN-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide
SMILESN#CCN(CC#N)CCC(=O)Nc1ccc(F)c(N)c1
InChIInChI=1S/C13H14FN5O/c14-11-2-1-10(9-12(11)17)18-13(20)3-6-19(7-4-15)8-5-16/h1-2,9H,3,6-8,17H2,(H,18,20)
InChIKeyAUAVNOKPFUUDBS-UHFFFAOYSA-N
XLogP1.09
TPSA105.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.29
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657
N-(3-amino-4-fluorophenyl)-4-[bis(2-hydroxyethyl)amino]butanamide
CID 61243362
N-(3-amino-4-fluorophenyl)-3-[cyclopropylmethyl(ethyl)amino]propanamide
CID 63955514
N-(3-amino-4-fluorophenyl)-3-[butyl(methyl)amino]propanamide
CID 18071143
N-(3-amino-4-fluorophenyl)-2-[1-cyanopropan-2-yl(methyl)amino]acetamide
CID 63225825
N-(3-amino-4-fluorophenyl)-3-[2-ethoxyethyl(methyl)amino]propanamide
CID 81053508
N-(3-amino-4-fluorophenyl)-3-(3-cyano-1,2,4-triazol-1-yl)propanamide
CID 62952386
N-(3-amino-4-fluorophenyl)-4-[2-hydroxyethyl(methyl)amino]butanamide
CID 54879526
N-(3-amino-4-fluorophenyl)-4-[2-(dimethylamino)ethyl-methylamino]butanamide
CID 63695284
N-(3-amino-4-fluorophenyl)-2-(dibutylamino)acetamide
CID 28982408
N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide
CID 29032604
N-(3-amino-4-fluorophenyl)-3-[1-methoxypropan-2-yl(methyl)amino]propanamide
CID 61450388

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide?
The IUPAC name of N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide (CID 18071045) is N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide.
What is the SMILES notation for N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide?
The canonical SMILES for N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide is N#CCN(CC#N)CCC(=O)Nc1ccc(F)c(N)c1.
What is the InChIKey of N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide?
The InChIKey is AUAVNOKPFUUDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN5O/c14-11-2-1-10(9-12(11)17)18-13(20)3-6-19(7-4-15)8-5-16/h1-2,9H,3,6-8,17H2,(H,18,20).
What are the key properties of N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide?
N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide has a molecular weight of 275.29 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-fluorophenyl)-3-[bis(cyanomethyl)amino]propanamide is sourced from PubChem (CID 18071045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).