2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile

C13H13N3O — CID 16413661

IUPAC2-(oxolan-2-ylmethylamino)benzene-1,3-dicarbonitrile
SMILESC1CC(OC1)CNC2=C(C=CC=C2C#N)C#N
InChIInChI=1S/C13H13N3O/c14-7-10-3-1-4-11(8-15)13(10)16-9-12-5-2-6-17-12/h1,3-4,12,16H,2,5-6,9H2
InChIKeyIWXNOWWKLQQBTR-UHFFFAOYSA-N
MW227.26 g/mol
LogP2.30
Rot. Bonds3

About 2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile

2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile (PubChem CID 16413661) has the molecular formula C13H13N3O and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(oxolan-2-ylmethylamino)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile
PubChem CID16413661
Molecular FormulaC13H13N3O
Molecular Weight227.26 g/mol
Exact Mass227.11
IUPAC Name2-(oxolan-2-ylmethylamino)benzene-1,3-dicarbonitrile
SMILESC1CC(OC1)CNC2=C(C=CC=C2C#N)C#N
InChIInChI=1S/C13H13N3O/c14-7-10-3-1-4-11(8-15)13(10)16-9-12-5-2-6-17-12/h1,3-4,12,16H,2,5-6,9H2
InChIKeyIWXNOWWKLQQBTR-UHFFFAOYSA-N
XLogP2.30
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity326

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Dimethyl-(4-{[(tetrahydro-furan-2-ylmethyl)-amino]-methyl}-phenyl)-amine hydrochloride
CID 2960152
Benzenamine, N-(2-methoxyethyl)-2,6-dimethyl-
CID 170858
5-Nitro-2-[(tetrahydrofuran-2-ylmethyl)amino]benzonitrile
CID 4780520
2,6-Diethyl-N-(2-propoxyethyl)aniline
CID 19855320
N-(2,6-dimethylphenyl)-N'-(tetrahydrofuran-2-ylmethyl)ethanediamide
CID 2883220
N-(2-cyanophenyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 3229567
2,6-Dimethyl-n-(oxiran-2-ylmethyl)aniline
CID 234305
N,N-dimethyl-4-{[(tetrahydrofuran-2-ylmethyl)amino]methyl}aniline
CID 2960153
2-[[(2R)-oxolan-2-yl]methylamino]benzene-1,3-dicarbonitrile
CID 40853010
2-[2-(Cyclopropylmethoxy)ethylamino]-5-fluorobenzonitrile
CID 71871126
2-fluoro-6-[[(2R)-oxolan-2-yl]methylamino]benzonitrile
CID 93035407
CID 88252763
CID 88252763

Frequently Asked Questions

What is the IUPAC name of 2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile?
The IUPAC name of 2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile (CID 16413661) is 2-(oxolan-2-ylmethylamino)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile?
The canonical SMILES for 2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile is C1CC(OC1)CNC2=C(C=CC=C2C#N)C#N.
What is the InChIKey of 2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile?
The InChIKey is IWXNOWWKLQQBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c14-7-10-3-1-4-11(8-15)13(10)16-9-12-5-2-6-17-12/h1,3-4,12,16H,2,5-6,9H2.
What are the key properties of 2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile?
2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile has a molecular weight of 227.26 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Tetrahydro-2-furanylmethyl)amino]isophthalonitrile is sourced from PubChem (CID 16413661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).