3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

C13H18FN3O — CID 112646163

IUPAC3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cc(N)cc(F)c1
InChIInChI=1S/C13H18FN3O/c1-18-6-5-17(4-2-3-15)10-11-7-12(14)9-13(16)8-11/h7-9H,2,4-6,10,16H2,1H3
InChIKeyTXSNDXCNDJFVGN-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.77
Rot. Bonds7

About 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 112646163) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID112646163
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1cc(N)cc(F)c1
InChIInChI=1S/C13H18FN3O/c1-18-6-5-17(4-2-3-15)10-11-7-12(14)9-13(16)8-11/h7-9H,2,4-6,10,16H2,1H3
InChIKeyTXSNDXCNDJFVGN-UHFFFAOYSA-N
XLogP1.77
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 71986659
3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284896
3-fluoro-5-[[2-methoxyethyl(1-methoxypropan-2-yl)amino]methyl]aniline
CID 112646083
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
3-[(6-amino-4H-1,3-benzodioxin-8-yl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284651
4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
3-[(3,5-difluorophenyl)methyl-methylamino]propanenitrile
CID 115879627
2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105346010
3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79996157
3-[(2-chloro-3-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112550307
3-[ethyl(2-methoxyethyl)amino]propanenitrile
CID 61448271

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 112646163) is 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1cc(N)cc(F)c1.
What is the InChIKey of 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is TXSNDXCNDJFVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-18-6-5-17(4-2-3-15)10-11-7-12(14)9-13(16)8-11/h7-9H,2,4-6,10,16H2,1H3.
What are the key properties of 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 251.30 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 112646163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).