2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile

C14H18F3N3 — CID 107367150

IUPAC2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN(CCCN)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H18F3N3/c15-14(16,17)13(9-19)11-20(8-4-7-18)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11,18H2
InChIKeyXSNQLQOYDHMDLE-UHFFFAOYSA-N
MW285.31 g/mol
LogP2.54
Rot. Bonds7

About 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile

2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 107367150) has the molecular formula C14H18F3N3 and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile
PubChem CID107367150
Molecular FormulaC14H18F3N3
Molecular Weight285.31 g/mol
Exact Mass285.15
IUPAC Name2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN(CCCN)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C14H18F3N3/c15-14(16,17)13(9-19)11-20(8-4-7-18)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11,18H2
InChIKeyXSNQLQOYDHMDLE-UHFFFAOYSA-N
XLogP2.54
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-aminopropyl(benzyl)amino]butan-2-ol
CID 107367330
2-[[benzyl(methyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367652
N'-benzyl-N'-(3-fluoropropyl)propane-1,3-diamine
CID 107367851
3-[2-aminoethyl(benzyl)amino]-2-methylpropanenitrile
CID 106511629
5-[3-aminopropyl(benzyl)amino]-2,2-dimethylpentanenitrile
CID 107367959
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-3,3,3-trifluoropropanenitrile
CID 103367790
N'-benzyl-N'-[2-(trifluoromethoxy)ethyl]propane-1,3-diamine
CID 107367846
4-amino-1-[4-[(4-amino-2-hydroxybutyl)-benzylamino]butyl-benzylamino]butan-2-ol
CID 85268457
N'-benzyl-N'-propyl-2-(trifluoromethyl)propane-1,3-diamine
CID 103366167
N'-benzyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23995073
N'-benzyl-N'-but-3-ynylpropane-1,3-diamine
CID 107367143
N'-benzyl-N'-[(2,6-difluorophenyl)methyl]propane-1,3-diamine
CID 107365236

Frequently Asked Questions

What is the IUPAC name of 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile (CID 107367150) is 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile is N#CC(CN(CCCN)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is XSNQLQOYDHMDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3/c15-14(16,17)13(9-19)11-20(8-4-7-18)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11,18H2.
What are the key properties of 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile?
2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 285.31 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-aminopropyl(benzyl)amino]methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 107367150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).