3-(propan-2-ylamino)butanenitrile

C7H14N2 — CID 60912784

IUPAC3-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)CC#N
InChIInChI=1S/C7H14N2/c1-6(2)9-7(3)4-5-8/h6-7,9H,4H2,1-3H3
InChIKeyVIQPCNVTPPRDSK-UHFFFAOYSA-N
MW126.20 g/mol
LogP1.29
Rot. Bonds3

About 3-(propan-2-ylamino)butanenitrile

3-(propan-2-ylamino)butanenitrile (PubChem CID 60912784) has the molecular formula C7H14N2 and a molecular weight of 126.20 g/mol. Its IUPAC name is 3-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name3-(propan-2-ylamino)butanenitrile
PubChem CID60912784
Molecular FormulaC7H14N2
Molecular Weight126.20 g/mol
Exact Mass126.12
IUPAC Name3-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC(C)CC#N
InChIInChI=1S/C7H14N2/c1-6(2)9-7(3)4-5-8/h6-7,9H,4H2,1-3H3
InChIKeyVIQPCNVTPPRDSK-UHFFFAOYSA-N
XLogP1.29
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylamino)butanenitrile?
The IUPAC name of 3-(propan-2-ylamino)butanenitrile (CID 60912784) is 3-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 3-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 3-(propan-2-ylamino)butanenitrile is CC(C)NC(C)CC#N.
What is the InChIKey of 3-(propan-2-ylamino)butanenitrile?
The InChIKey is VIQPCNVTPPRDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2/c1-6(2)9-7(3)4-5-8/h6-7,9H,4H2,1-3H3.
What are the key properties of 3-(propan-2-ylamino)butanenitrile?
3-(propan-2-ylamino)butanenitrile has a molecular weight of 126.20 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 60912784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).