3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile

C16H17FN4 — CID 43443738

IUPAC3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)Cc1cc(F)ccc1N
InChIInChI=1S/C16H17FN4/c17-15-4-5-16(19)14(9-15)12-21(8-2-6-18)11-13-3-1-7-20-10-13/h1,3-5,7,9-10H,2,8,11-12,19H2
InChIKeyDMRQLJQCQKUNPM-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.72
Rot. Bonds6

About 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile

3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile (PubChem CID 43443738) has the molecular formula C16H17FN4 and a molecular weight of 284.34 g/mol. Its IUPAC name is 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
PubChem CID43443738
Molecular FormulaC16H17FN4
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
SMILESN#CCCN(Cc1cccnc1)Cc1cc(F)ccc1N
InChIInChI=1S/C16H17FN4/c17-15-4-5-16(19)14(9-15)12-21(8-2-6-18)11-13-3-1-7-20-10-13/h1,3-5,7,9-10H,2,8,11-12,19H2
InChIKeyDMRQLJQCQKUNPM-UHFFFAOYSA-N
XLogP2.72
TPSA65.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-6-bromophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 43168952
4-fluoro-2-(pyridin-3-ylmethyl)aniline
CID 105454248
4-[[2-cyanoethyl(pyridin-3-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63885763
2-[2-cyanoethyl(pyridin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 63669035
3-[3-phenylpropyl(pyridin-3-ylmethyl)amino]propanenitrile
CID 74229300
3-[3-amino-N-(pyridin-3-ylmethyl)anilino]propanenitrile
CID 43132705
3-[(2-bromo-3,3,3-trifluoropropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64758935
3-[(5,6-diamino-2-pyridinyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 79822623
3-[[1-(bromomethyl)cyclopropyl]methyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 65013487
3-[(3-bromo-2-methylpropyl)-(pyridin-3-ylmethyl)amino]propanenitrile
CID 64995711
3-[3-(2-methoxyphenyl)prop-2-enyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 3780782
3-[2-(cyclopropylamino)ethyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 61386099

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The IUPAC name of 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile (CID 43443738) is 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The canonical SMILES for 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile is N#CCCN(Cc1cccnc1)Cc1cc(F)ccc1N.
What is the InChIKey of 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
The InChIKey is DMRQLJQCQKUNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4/c17-15-4-5-16(19)14(9-15)12-21(8-2-6-18)11-13-3-1-7-20-10-13/h1,3-5,7,9-10H,2,8,11-12,19H2.
What are the key properties of 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile?
3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile has a molecular weight of 284.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-fluorophenyl)methyl-(pyridin-3-ylmethyl)amino]propanenitrile is sourced from PubChem (CID 43443738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).