3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile

C14H20N2 — CID 43084546

IUPAC3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile
SMILESCC(C)c1ccc(CN(C)CCC#N)cc1
InChIInChI=1S/C14H20N2/c1-12(2)14-7-5-13(6-8-14)11-16(3)10-4-9-15/h5-8,12H,4,10-11H2,1-3H3
InChIKeyAVRCCKGXHMERCX-UHFFFAOYSA-N
MW216.33 g/mol
LogP3.16
Rot. Bonds5

About 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile

3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile (PubChem CID 43084546) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile
PubChem CID43084546
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile
SMILESCC(C)c1ccc(CN(C)CCC#N)cc1
InChIInChI=1S/C14H20N2/c1-12(2)14-7-5-13(6-8-14)11-16(3)10-4-9-15/h5-8,12H,4,10-11H2,1-3H3
InChIKeyAVRCCKGXHMERCX-UHFFFAOYSA-N
XLogP3.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile (CID 43084546) is 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile is CC(C)c1ccc(CN(C)CCC#N)cc1.
What is the InChIKey of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile?
The InChIKey is AVRCCKGXHMERCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-12(2)14-7-5-13(6-8-14)11-16(3)10-4-9-15/h5-8,12H,4,10-11H2,1-3H3.
What are the key properties of 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile?
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile has a molecular weight of 216.33 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile is sourced from PubChem (CID 43084546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).