3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile

C14H18N4O2 — CID 79996157

IUPAC3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C14H18N4O2/c1-19-8-7-18(6-2-5-15)10-14-17-12-4-3-11(16)9-13(12)20-14/h3-4,9H,2,6-8,10,16H2,1H3
InChIKeyJTAVTGUCKUMVFW-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.77
Rot. Bonds7

About 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 79996157) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID79996157
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1nc2ccc(N)cc2o1
InChIInChI=1S/C14H18N4O2/c1-19-8-7-18(6-2-5-15)10-14-17-12-4-3-11(16)9-13(12)20-14/h3-4,9H,2,6-8,10,16H2,1H3
InChIKeyJTAVTGUCKUMVFW-UHFFFAOYSA-N
XLogP1.77
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[ethyl(2-methoxyethyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79994683
2-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995091
3-[(6-amino-1,3-benzoxazol-2-yl)-propan-2-ylamino]propanenitrile
CID 79893497
2-[[ethyl(2-methylpropyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79994769
3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 71986659
2-[[ethyl(2-methylbutyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79995397
2-N-butan-2-yl-2-N-(2-methoxyethyl)-1,3-benzoxazole-2,6-diamine
CID 79893060
3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284896
3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112646163
5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-1-benzofuran-2-carboxamide
CID 63284227
2-[[cyclopropylmethyl(methyl)amino]methyl]-1,3-benzoxazol-6-amine
CID 79996144
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 79996157) is 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1nc2ccc(N)cc2o1.
What is the InChIKey of 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is JTAVTGUCKUMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-19-8-7-18(6-2-5-15)10-14-17-12-4-3-11(16)9-13(12)20-14/h3-4,9H,2,6-8,10,16H2,1H3.
What are the key properties of 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 274.32 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-1,3-benzoxazol-2-yl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 79996157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).