2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile

C15H20N2O2 — CID 64507716

IUPAC2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile
SMILESCC1(C)Cc2cccc(C(C#N)NCCCO)c2O1
InChIInChI=1S/C15H20N2O2/c1-15(2)9-11-5-3-6-12(14(11)19-15)13(10-16)17-7-4-8-18/h3,5-6,13,17-18H,4,7-9H2,1-2H3
InChIKeyGFVJXHQMEJVAAL-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.94
Rot. Bonds5

About 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile (PubChem CID 64507716) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile
PubChem CID64507716
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile
SMILESCC1(C)Cc2cccc(C(C#N)NCCCO)c2O1
InChIInChI=1S/C15H20N2O2/c1-15(2)9-11-5-3-6-12(14(11)19-15)13(10-16)17-7-4-8-18/h3,5-6,13,17-18H,4,7-9H2,1-2H3
InChIKeyGFVJXHQMEJVAAL-UHFFFAOYSA-N
XLogP1.94
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(2-methylpropylamino)acetonitrile
CID 64509300
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(thiophen-2-ylmethylamino)acetonitrile
CID 64509506
5-[[2-amino-1-(2,2-dimethyl-3H-1-benzofuran-7-yl)ethyl]amino]pentan-1-ol
CID 107316846
2-(diethylamino)-2-(2,2-dimethyl-3H-1-benzofuran-7-yl)acetonitrile
CID 64509980
2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586976
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propylamino)ethanol
CID 64512125
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)propanoic acid
CID 117314266
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4,4,4-trifluorobutan-1-ol
CID 64567200
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-4-hydroxybutanoate
CID 64507467
1-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(furan-2-yl)ethanol
CID 83171234
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-propan-2-ylpentan-1-amine
CID 62453850
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile?
The IUPAC name of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile (CID 64507716) is 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile.
What is the SMILES notation for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile?
The canonical SMILES for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile is CC1(C)Cc2cccc(C(C#N)NCCCO)c2O1.
What is the InChIKey of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile?
The InChIKey is GFVJXHQMEJVAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-15(2)9-11-5-3-6-12(14(11)19-15)13(10-16)17-7-4-8-18/h3,5-6,13,17-18H,4,7-9H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile?
2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(3-hydroxypropylamino)acetonitrile is sourced from PubChem (CID 64507716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).