2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile

C13H18N2O3 — CID 103176798

IUPAC2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile
SMILESCOCCCOCCOc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H18N2O3/c1-16-5-2-6-17-7-8-18-12-3-4-13(15)11(9-12)10-14/h3-4,9H,2,5-8,15H2,1H3
InChIKeyNGLQRJAOUFXFQD-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.57
Rot. Bonds8

About 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile

2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile (PubChem CID 103176798) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile
PubChem CID103176798
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile
SMILESCOCCCOCCOc1ccc(N)c(C#N)c1
InChIInChI=1S/C13H18N2O3/c1-16-5-2-6-17-7-8-18-12-3-4-13(15)11(9-12)10-14/h3-4,9H,2,5-8,15H2,1H3
InChIKeyNGLQRJAOUFXFQD-UHFFFAOYSA-N
XLogP1.57
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-(2-butoxyethoxy)benzonitrile
CID 113324091
5-[3-(2-methoxyethoxy)propoxy]-2-nitrobenzonitrile
CID 103402382
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582
3-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 54936296
5-fluoro-2-[2-(3-methoxypropoxy)ethoxy]benzonitrile
CID 103177563
2-fluoro-4-(4-methoxybutoxy)benzonitrile
CID 115777010
2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]-1-methylbenzene
CID 107171281
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
1-bromo-2-(bromomethyl)-4-[2-(3-methoxypropoxy)ethoxy]benzene
CID 103180775
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
2-ethoxy-4-[2-(2-methoxyethoxy)ethoxy]aniline
CID 113426736

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The IUPAC name of 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile (CID 103176798) is 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile.
What is the SMILES notation for 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The canonical SMILES for 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile is COCCCOCCOc1ccc(N)c(C#N)c1.
What is the InChIKey of 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
The InChIKey is NGLQRJAOUFXFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-16-5-2-6-17-7-8-18-12-3-4-13(15)11(9-12)10-14/h3-4,9H,2,5-8,15H2,1H3.
What are the key properties of 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile?
2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile has a molecular weight of 250.30 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(3-methoxypropoxy)ethoxy]benzonitrile is sourced from PubChem (CID 103176798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).