2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile

C16H16FN3 — CID 63674991

IUPAC2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCc1ccc(CCN)cc1
InChIInChI=1S/C16H16FN3/c17-15-5-6-16(14(9-15)10-19)20-11-13-3-1-12(2-4-13)7-8-18/h1-6,9,20H,7-8,11,18H2
InChIKeyQWETWSKNPOYDPJ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.81
Rot. Bonds5

About 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile

2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile (PubChem CID 63674991) has the molecular formula C16H16FN3 and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile
PubChem CID63674991
Molecular FormulaC16H16FN3
Molecular Weight269.32 g/mol
Exact Mass269.13
IUPAC Name2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1NCc1ccc(CCN)cc1
InChIInChI=1S/C16H16FN3/c17-15-5-6-16(14(9-15)10-19)20-11-13-3-1-12(2-4-13)7-8-18/h1-6,9,20H,7-8,11,18H2
InChIKeyQWETWSKNPOYDPJ-UHFFFAOYSA-N
XLogP2.81
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[(3,4,5-trifluorophenyl)methylamino]benzonitrile
CID 82014691
[4-[(2-cyano-4-fluoroanilino)methyl]phenyl]methanesulfonamide
CID 75374034
2-[(4-chloro-3-fluorophenyl)methylamino]-5-fluorobenzonitrile
CID 82012960
5-fluoro-2-[(3-fluoro-4-hydroxyphenyl)methylamino]benzonitrile
CID 103703300
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-5-fluorobenzonitrile
CID 79034163
2-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylamino]-5-fluorobenzonitrile
CID 133411353
5-fluoro-2-(2-phenylethylamino)benzonitrile
CID 63672929
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
2-[(3-bromo-4-methoxyphenyl)methylamino]-5-fluorobenzonitrile
CID 79034247
5-fluoro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 82015763
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile?
The IUPAC name of 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile (CID 63674991) is 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile?
The canonical SMILES for 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1NCc1ccc(CCN)cc1.
What is the InChIKey of 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile?
The InChIKey is QWETWSKNPOYDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3/c17-15-5-6-16(14(9-15)10-19)20-11-13-3-1-12(2-4-13)7-8-18/h1-6,9,20H,7-8,11,18H2.
What are the key properties of 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile?
2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile has a molecular weight of 269.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-aminoethyl)phenyl]methylamino]-5-fluorobenzonitrile is sourced from PubChem (CID 63674991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).