5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile

C13H15N3O — CID 65340823

IUPAC5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(C#N)NC(C)C)cc1C#N
InChIInChI=1S/C13H15N3O/c1-9(2)16-12(8-15)10-4-5-13(17-3)11(6-10)7-14/h4-6,9,12,16H,1-3H3
InChIKeyARYCKFCAPBVGNJ-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.13
Rot. Bonds4

About 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile

5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile (PubChem CID 65340823) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile
PubChem CID65340823
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(C(C#N)NC(C)C)cc1C#N
InChIInChI=1S/C13H15N3O/c1-9(2)16-12(8-15)10-4-5-13(17-3)11(6-10)7-14/h4-6,9,12,16H,1-3H3
InChIKeyARYCKFCAPBVGNJ-UHFFFAOYSA-N
XLogP2.13
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[cyano-(2,2,2-trifluoroethylamino)methyl]-2-methoxybenzonitrile
CID 65340727
2-(3-methoxy-4-propoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 84816623
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
5-[(3-bromoanilino)-cyanomethyl]-2-methoxybenzonitrile
CID 65340970
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
2-methoxy-4-propan-2-ylbenzonitrile
CID 82490541
2-(2,4-dimethoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 43151527
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
CID 107140527
5-[cyano-(4-methylpiperazin-1-yl)methyl]-2-methoxybenzonitrile
CID 65420538
5-[cyano(morpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65340879
2-methoxy-5-[(E)-3-(methylamino)but-1-enyl]benzonitrile
CID 103092018
2-methoxy-5-[2-methyl-3-(propan-2-ylamino)prop-1-enyl]benzonitrile
CID 79341030

Frequently Asked Questions

What is the IUPAC name of 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile (CID 65340823) is 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile is COc1ccc(C(C#N)NC(C)C)cc1C#N.
What is the InChIKey of 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile?
The InChIKey is ARYCKFCAPBVGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-9(2)16-12(8-15)10-4-5-13(17-3)11(6-10)7-14/h4-6,9,12,16H,1-3H3.
What are the key properties of 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile?
5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyano-(propan-2-ylamino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65340823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).