3-(methylamino)-3-phenylpropanenitrile

C10H12N2 — CID 22091871

IUPAC3-(methylamino)-3-phenylpropanenitrile
SMILESCNC(CC#N)c1ccccc1
InChIInChI=1S/C10H12N2/c1-12-10(7-8-11)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKeyNDWVJABPAIKYCI-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.86
Rot. Bonds3

About 3-(methylamino)-3-phenylpropanenitrile

3-(methylamino)-3-phenylpropanenitrile (PubChem CID 22091871) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 3-(methylamino)-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-(methylamino)-3-phenylpropanenitrile
PubChem CID22091871
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name3-(methylamino)-3-phenylpropanenitrile
SMILESCNC(CC#N)c1ccccc1
InChIInChI=1S/C10H12N2/c1-12-10(7-8-11)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3
InChIKeyNDWVJABPAIKYCI-UHFFFAOYSA-N
XLogP1.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-phenylpropanenitrile?
The IUPAC name of 3-(methylamino)-3-phenylpropanenitrile (CID 22091871) is 3-(methylamino)-3-phenylpropanenitrile.
What is the SMILES notation for 3-(methylamino)-3-phenylpropanenitrile?
The canonical SMILES for 3-(methylamino)-3-phenylpropanenitrile is CNC(CC#N)c1ccccc1.
What is the InChIKey of 3-(methylamino)-3-phenylpropanenitrile?
The InChIKey is NDWVJABPAIKYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-12-10(7-8-11)9-5-3-2-4-6-9/h2-6,10,12H,7H2,1H3.
What are the key properties of 3-(methylamino)-3-phenylpropanenitrile?
3-(methylamino)-3-phenylpropanenitrile has a molecular weight of 160.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-phenylpropanenitrile is sourced from PubChem (CID 22091871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).