3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile

C14H21N3O — CID 55191198

IUPAC3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1ccc([C@@H](C)N)cc1
InChIInChI=1S/C14H21N3O/c1-12(16)13-4-6-14(7-5-13)17(9-3-8-15)10-11-18-2/h4-7,12H,3,9-11,16H2,1-2H3/t12-/m1/s1
InChIKeyUQHAYNUBCXYDBC-GFCCVEGCSA-N
MW247.34 g/mol
LogP2.07
Rot. Bonds7

About 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile

3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 55191198) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID55191198
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCOCCN(CCC#N)c1ccc([C@@H](C)N)cc1
InChIInChI=1S/C14H21N3O/c1-12(16)13-4-6-14(7-5-13)17(9-3-8-15)10-11-18-2/h4-7,12H,3,9-11,16H2,1-2H3/t12-/m1/s1
InChIKeyUQHAYNUBCXYDBC-GFCCVEGCSA-N
XLogP2.07
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]-N,N-bis(2-methoxyethyl)aniline
CID 55189419
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)aniline
CID 54984969
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)aniline
CID 54987087
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453
3-[2-(1-aminoethyl)-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285543
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-methylaniline
CID 61427308
3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
CID 63285271
4-(1-aminoethyl)-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)aniline
CID 55005527
4-[bis(2-methoxyethyl)amino]benzonitrile
CID 60754027
3-[(6-amino-5-propan-2-ylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829909
4-[(1S)-1-aminoethyl]-N-(2-methoxyethyl)-N-pentan-3-ylaniline
CID 78935497
3-[N-[2-(3-methoxypropoxy)ethyl]anilino]propanenitrile
CID 103179680

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile (CID 55191198) is 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile is COCCN(CCC#N)c1ccc([C@@H](C)N)cc1.
What is the InChIKey of 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is UQHAYNUBCXYDBC-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21N3O/c1-12(16)13-4-6-14(7-5-13)17(9-3-8-15)10-11-18-2/h4-7,12H,3,9-11,16H2,1-2H3/t12-/m1/s1.
What are the key properties of 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile?
3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 247.34 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 55191198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).