2-[bis(3-methylbutyl)amino]acetonitrile

C12H24N2 — CID 557806

IUPAC2-[bis(3-methylbutyl)amino]acetonitrile
SMILESCC(C)CCN(CC#N)CCC(C)C
InChIInChI=1S/C12H24N2/c1-11(2)5-8-14(10-7-13)9-6-12(3)4/h11-12H,5-6,8-10H2,1-4H3
InChIKeyVYQDBONQWADXIP-UHFFFAOYSA-N
MW196.34 g/mol
LogP2.90
Rot. Bonds7

About 2-[bis(3-methylbutyl)amino]acetonitrile

2-[bis(3-methylbutyl)amino]acetonitrile (PubChem CID 557806) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-[bis(3-methylbutyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[bis(3-methylbutyl)amino]acetonitrile
PubChem CID557806
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name2-[bis(3-methylbutyl)amino]acetonitrile
SMILESCC(C)CCN(CC#N)CCC(C)C
InChIInChI=1S/C12H24N2/c1-11(2)5-8-14(10-7-13)9-6-12(3)4/h11-12H,5-6,8-10H2,1-4H3
InChIKeyVYQDBONQWADXIP-UHFFFAOYSA-N
XLogP2.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(3-methylbutyl)amino]acetonitrile?
The IUPAC name of 2-[bis(3-methylbutyl)amino]acetonitrile (CID 557806) is 2-[bis(3-methylbutyl)amino]acetonitrile.
What is the SMILES notation for 2-[bis(3-methylbutyl)amino]acetonitrile?
The canonical SMILES for 2-[bis(3-methylbutyl)amino]acetonitrile is CC(C)CCN(CC#N)CCC(C)C.
What is the InChIKey of 2-[bis(3-methylbutyl)amino]acetonitrile?
The InChIKey is VYQDBONQWADXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-11(2)5-8-14(10-7-13)9-6-12(3)4/h11-12H,5-6,8-10H2,1-4H3.
What are the key properties of 2-[bis(3-methylbutyl)amino]acetonitrile?
2-[bis(3-methylbutyl)amino]acetonitrile has a molecular weight of 196.34 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3-methylbutyl)amino]acetonitrile is sourced from PubChem (CID 557806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).