4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile

C15H13F2N3 — CID 81294412

IUPAC4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2ccccc2CN)c(F)c1
InChIInChI=1S/C15H13F2N3/c16-13-5-10(7-18)6-14(17)15(13)20-9-12-4-2-1-3-11(12)8-19/h1-6,20H,8-9,19H2
InChIKeyMPVLLGFPJCRNLF-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.91
Rot. Bonds4

About 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile

4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile (PubChem CID 81294412) has the molecular formula C15H13F2N3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile
PubChem CID81294412
Molecular FormulaC15H13F2N3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(NCc2ccccc2CN)c(F)c1
InChIInChI=1S/C15H13F2N3/c16-13-5-10(7-18)6-14(17)15(13)20-9-12-4-2-1-3-11(12)8-19/h1-6,20H,8-9,19H2
InChIKeyMPVLLGFPJCRNLF-UHFFFAOYSA-N
XLogP2.91
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(aminomethyl)phenyl]methylamino]benzonitrile
CID 62951583
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile
CID 133385609
4-[(4-chlorophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78981100
4-[(3-bromophenyl)methylamino]-3,5-difluorobenzonitrile
CID 78988328
3-[(2-ethylphenyl)methylamino]-5-fluoro-4-methylbenzonitrile
CID 62391432
3,5-difluoro-4-[(3-methyl-4-pyridinyl)methylamino]benzonitrile
CID 114700430
3,5-difluoro-4-(2-pyridin-2-ylethylamino)benzonitrile
CID 78981152
3-chloro-4-[(2,4,6-trifluoroanilino)methyl]benzonitrile
CID 102664684
3,5-difluoro-4-(1H-pyrazol-5-ylmethylamino)benzonitrile
CID 78955312
[2-(aminomethyl)phenyl]methylcyanamide
CID 139669460
4-(2-aminopropylamino)-3,5-difluorobenzonitrile
CID 81293263

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile (CID 81294412) is 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile is N#Cc1cc(F)c(NCc2ccccc2CN)c(F)c1.
What is the InChIKey of 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile?
The InChIKey is MPVLLGFPJCRNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3/c16-13-5-10(7-18)6-14(17)15(13)20-9-12-4-2-1-3-11(12)8-19/h1-6,20H,8-9,19H2.
What are the key properties of 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile?
4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile has a molecular weight of 273.29 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)phenyl]methylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 81294412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).