3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile

C14H21N3O2 — CID 80734657

IUPAC3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCCOc1cc(N)cc(N(CCC#N)CCOC)c1
InChIInChI=1S/C14H21N3O2/c1-3-19-14-10-12(16)9-13(11-14)17(6-4-5-15)7-8-18-2/h9-11H,3-4,6-8,16H2,1-2H3
InChIKeyXTOBAPHKVWXPJY-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.03
Rot. Bonds8

About 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile

3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile (PubChem CID 80734657) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile
PubChem CID80734657
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile
SMILESCCOc1cc(N)cc(N(CCC#N)CCOC)c1
InChIInChI=1S/C14H21N3O2/c1-3-19-14-10-12(16)9-13(11-14)17(6-4-5-15)7-8-18-2/h9-11H,3-4,6-8,16H2,1-2H3
InChIKeyXTOBAPHKVWXPJY-UHFFFAOYSA-N
XLogP2.03
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-diamine
CID 80728549
3-N,3-N-dibutyl-5-ethoxybenzene-1,3-diamine
CID 80722097
3-N-(2-methoxyethyl)-3-N-(2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 80739720
2-(3-amino-5-ethoxy-N-propylanilino)ethanol
CID 80730766
3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
CID 63285271
3-(3-amino-5-methoxy-N-methylanilino)propanenitrile
CID 80726034
3-[(4-amino-6-ethoxy-1,3,5-triazin-2-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80829691
3-[3-amino-N-(2-methylpropyl)-5-propan-2-yloxyanilino]propanenitrile
CID 80738390
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453
3-[2-methoxyethyl(pyrimidin-2-yl)amino]propanenitrile
CID 63286973
3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 55191198
5-ethoxy-3-N-ethyl-3-N-methylbenzene-1,3-diamine
CID 80722151

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile?
The IUPAC name of 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile (CID 80734657) is 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile?
The canonical SMILES for 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile is CCOc1cc(N)cc(N(CCC#N)CCOC)c1.
What is the InChIKey of 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile?
The InChIKey is XTOBAPHKVWXPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-19-14-10-12(16)9-13(11-14)17(6-4-5-15)7-8-18-2/h9-11H,3-4,6-8,16H2,1-2H3.
What are the key properties of 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile?
3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile has a molecular weight of 263.34 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile is sourced from PubChem (CID 80734657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).