2-(2-methylpropylamino)acetonitrile

C6H12N2 — CID 13362585

IUPAC2-(2-methylpropylamino)acetonitrile
SMILESCC(C)CNCC#N
InChIInChI=1S/C6H12N2/c1-6(2)5-8-4-3-7/h6,8H,4-5H2,1-2H3
InChIKeyDAYCWCMZFOMJDW-UHFFFAOYSA-N
MW112.18 g/mol
LogP0.76
Rot. Bonds3

About 2-(2-methylpropylamino)acetonitrile

2-(2-methylpropylamino)acetonitrile (PubChem CID 13362585) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 2-(2-methylpropylamino)acetonitrile.

Molecular Properties

Compound Name2-(2-methylpropylamino)acetonitrile
PubChem CID13362585
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name2-(2-methylpropylamino)acetonitrile
SMILESCC(C)CNCC#N
InChIInChI=1S/C6H12N2/c1-6(2)5-8-4-3-7/h6,8H,4-5H2,1-2H3
InChIKeyDAYCWCMZFOMJDW-UHFFFAOYSA-N
XLogP0.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)acetonitrile?
The IUPAC name of 2-(2-methylpropylamino)acetonitrile (CID 13362585) is 2-(2-methylpropylamino)acetonitrile.
What is the SMILES notation for 2-(2-methylpropylamino)acetonitrile?
The canonical SMILES for 2-(2-methylpropylamino)acetonitrile is CC(C)CNCC#N.
What is the InChIKey of 2-(2-methylpropylamino)acetonitrile?
The InChIKey is DAYCWCMZFOMJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-6(2)5-8-4-3-7/h6,8H,4-5H2,1-2H3.
What are the key properties of 2-(2-methylpropylamino)acetonitrile?
2-(2-methylpropylamino)acetonitrile has a molecular weight of 112.18 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)acetonitrile is sourced from PubChem (CID 13362585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).