2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile

C17H18FN3 — CID 106511586

IUPAC2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CN(CCN)Cc1ccccc1
InChIInChI=1S/C17H18FN3/c18-17-7-6-15(16(10-17)11-20)13-21(9-8-19)12-14-4-2-1-3-5-14/h1-7,10H,8-9,12-13,19H2
InChIKeyHFURMUBWRZKZIV-UHFFFAOYSA-N
MW283.35 g/mol
LogP2.66
Rot. Bonds6

About 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile

2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile (PubChem CID 106511586) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile
PubChem CID106511586
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CN(CCN)Cc1ccccc1
InChIInChI=1S/C17H18FN3/c18-17-7-6-15(16(10-17)11-20)13-21(9-8-19)12-14-4-2-1-3-5-14/h1-7,10H,8-9,12-13,19H2
InChIKeyHFURMUBWRZKZIV-UHFFFAOYSA-N
XLogP2.66
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N'-[(2,4-difluorophenyl)methyl]ethane-1,2-diamine
CID 62197006
2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760548
2-benzyl-5-fluorobenzonitrile
CID 166114436
2-[3-aminopropyl(benzyl)amino]-5-fluorobenzonitrile
CID 107368100
N'-benzyl-N'-[(2-bromo-4-fluorophenyl)methyl]propane-1,3-diamine
CID 107367498
3-[[2-aminoethyl(benzyl)amino]methyl]benzonitrile
CID 106511326
N'-benzyl-N'-[(2-bromo-5-fluorophenyl)methyl]propane-1,3-diamine
CID 107366867
N'-[(2,4-difluorophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120871833
N',N'-dibenzylethane-1,2-diamine;hydrochloride
CID 6460674
N-benzyl-2-chloro-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 63389209
2-[(2-amino-2-oxoethyl)-[(2-cyano-4-fluorophenyl)methyl]amino]acetic acid
CID 107440261
N',N'-dibenzylethane-1,2-diamine;ethenamine
CID 67896793

Frequently Asked Questions

What is the IUPAC name of 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile (CID 106511586) is 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1CN(CCN)Cc1ccccc1.
What is the InChIKey of 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile?
The InChIKey is HFURMUBWRZKZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c18-17-7-6-15(16(10-17)11-20)13-21(9-8-19)12-14-4-2-1-3-5-14/h1-7,10H,8-9,12-13,19H2.
What are the key properties of 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile?
2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile has a molecular weight of 283.35 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-aminoethyl(benzyl)amino]methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 106511586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).