2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile

C10H17N3 — CID 557658

IUPAC2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile
SMILESCC(C)C(C#N)NC(C#N)C(C)C
InChIInChI=1S/C10H17N3/c1-7(2)9(5-11)13-10(6-12)8(3)4/h7-10,13H,1-4H3
InChIKeyKXTBXAGNVLGATN-UHFFFAOYSA-N
MW179.27 g/mol
LogP1.67
Rot. Bonds4

About 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile

2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile (PubChem CID 557658) has the molecular formula C10H17N3 and a molecular weight of 179.27 g/mol. Its IUPAC name is 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile
PubChem CID557658
Molecular FormulaC10H17N3
Molecular Weight179.27 g/mol
Exact Mass179.14
IUPAC Name2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile
SMILESCC(C)C(C#N)NC(C#N)C(C)C
InChIInChI=1S/C10H17N3/c1-7(2)9(5-11)13-10(6-12)8(3)4/h7-10,13H,1-4H3
InChIKeyKXTBXAGNVLGATN-UHFFFAOYSA-N
XLogP1.67
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.27
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile?
The IUPAC name of 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile (CID 557658) is 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile.
What is the SMILES notation for 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile?
The canonical SMILES for 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile is CC(C)C(C#N)NC(C#N)C(C)C.
What is the InChIKey of 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile?
The InChIKey is KXTBXAGNVLGATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3/c1-7(2)9(5-11)13-10(6-12)8(3)4/h7-10,13H,1-4H3.
What are the key properties of 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile?
2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile has a molecular weight of 179.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyano-2-methylpropyl)amino]-3-methylbutanenitrile is sourced from PubChem (CID 557658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).