(3S)-3-amino-2,2-dimethylbutanenitrile

C6H12N2 — CID 57438048

IUPAC(3S)-3-amino-2,2-dimethylbutanenitrile
SMILESC[C@H](N)C(C)(C)C#N
InChIInChI=1S/C6H12N2/c1-5(8)6(2,3)4-7/h5H,8H2,1-3H3/t5-/m0/s1
InChIKeyUQSFIQSMBXEWAP-YFKPBYRVSA-N
MW112.18 g/mol
LogP0.88
Rot. Bonds1

About (3S)-3-amino-2,2-dimethylbutanenitrile

(3S)-3-amino-2,2-dimethylbutanenitrile (PubChem CID 57438048) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-amino-2,2-dimethylbutanenitrile
PubChem CID57438048
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name(3S)-3-amino-2,2-dimethylbutanenitrile
SMILESC[C@H](N)C(C)(C)C#N
InChIInChI=1S/C6H12N2/c1-5(8)6(2,3)4-7/h5H,8H2,1-3H3/t5-/m0/s1
InChIKeyUQSFIQSMBXEWAP-YFKPBYRVSA-N
XLogP0.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethylbutanenitrile?
The IUPAC name of (3S)-3-amino-2,2-dimethylbutanenitrile (CID 57438048) is (3S)-3-amino-2,2-dimethylbutanenitrile.
What is the SMILES notation for (3S)-3-amino-2,2-dimethylbutanenitrile?
The canonical SMILES for (3S)-3-amino-2,2-dimethylbutanenitrile is C[C@H](N)C(C)(C)C#N.
What is the InChIKey of (3S)-3-amino-2,2-dimethylbutanenitrile?
The InChIKey is UQSFIQSMBXEWAP-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2/c1-5(8)6(2,3)4-7/h5H,8H2,1-3H3/t5-/m0/s1.
What are the key properties of (3S)-3-amino-2,2-dimethylbutanenitrile?
(3S)-3-amino-2,2-dimethylbutanenitrile has a molecular weight of 112.18 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,2-dimethylbutanenitrile is sourced from PubChem (CID 57438048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).