3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile

C15H22FN3 — CID 55019174

IUPAC3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile
SMILESCCC(N)C(c1ccccc1F)N(CC)CCC#N
InChIInChI=1S/C15H22FN3/c1-3-14(18)15(19(4-2)11-7-10-17)12-8-5-6-9-13(12)16/h5-6,8-9,14-15H,3-4,7,11,18H2,1-2H3
InChIKeySOJVNUKKPSVYJI-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.84
Rot. Bonds7

About 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile

3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile (PubChem CID 55019174) has the molecular formula C15H22FN3 and a molecular weight of 263.36 g/mol. Its IUPAC name is 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile
PubChem CID55019174
Molecular FormulaC15H22FN3
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Name3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile
SMILESCCC(N)C(c1ccccc1F)N(CC)CCC#N
InChIInChI=1S/C15H22FN3/c1-3-14(18)15(19(4-2)11-7-10-17)12-8-5-6-9-13(12)16/h5-6,8-9,14-15H,3-4,7,11,18H2,1-2H3
InChIKeySOJVNUKKPSVYJI-UHFFFAOYSA-N
XLogP2.84
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-ethyl-1-(2-fluorophenyl)-1-N-(2-methylpropyl)butane-1,2-diamine
CID 55019022
3-[[2-amino-1-(4-bromophenyl)butyl]-ethylamino]propanenitrile
CID 55015549
1-(2-fluorophenyl)-1-N-methyl-1-N-propylbutane-1,2-diamine
CID 55018970
3-[[2-amino-1-(2-fluorophenyl)propyl]-ethylamino]propan-1-ol
CID 113468603
1-N-ethyl-1-(2-methoxyphenyl)-1-N-propylbutane-1,2-diamine
CID 55021740
1-N-ethyl-1-(2-fluorophenyl)-1-N-(2-methylbutyl)propane-1,2-diamine
CID 79477287
1-N-ethyl-1-(2-fluorophenyl)-1-N-(2-methylpropyl)propane-1,2-diamine
CID 55019021
1-(2-fluorophenyl)propan-1-amine
CID 18439474
5-[[2-amino-1-(2-fluorophenyl)butyl]-methylamino]pentan-1-ol
CID 107198264
1-(2-fluorophenyl)-1-N-(2-methoxyethyl)-1-N-propan-2-ylbutane-1,2-diamine
CID 82949014
3-[[2-amino-1-(2-chlorophenyl)ethyl]-ethylamino]propanenitrile
CID 55022708
1-N-(cyclopentylmethyl)-1-(2-fluorophenyl)-1-N-methylbutane-1,2-diamine
CID 63633108

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile (CID 55019174) is 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile is CCC(N)C(c1ccccc1F)N(CC)CCC#N.
What is the InChIKey of 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile?
The InChIKey is SOJVNUKKPSVYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3/c1-3-14(18)15(19(4-2)11-7-10-17)12-8-5-6-9-13(12)16/h5-6,8-9,14-15H,3-4,7,11,18H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile?
3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile has a molecular weight of 263.36 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(2-fluorophenyl)butyl]-ethylamino]propanenitrile is sourced from PubChem (CID 55019174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).