acetonitrile;N-propan-2-ylpropan-2-amine;hydrate

C8H20N2O — CID 87255754

IUPACacetonitrile;N-propan-2-ylpropan-2-amine;hydrate
SMILESCC#N.CC(C)NC(C)C.O
InChIInChI=1S/C6H15N.C2H3N.H2O/c1-5(2)7-6(3)4;1-2-3;/h5-7H,1-4H3;1H3;1H2
InChIKeyQUWIRVHHVVOBPE-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.10
Rot. Bonds2

About acetonitrile;N-propan-2-ylpropan-2-amine;hydrate

acetonitrile;N-propan-2-ylpropan-2-amine;hydrate (PubChem CID 87255754) has the molecular formula C8H20N2O and a molecular weight of 160.26 g/mol. Its IUPAC name is acetonitrile;N-propan-2-ylpropan-2-amine;hydrate.

Molecular Properties

Compound Nameacetonitrile;N-propan-2-ylpropan-2-amine;hydrate
PubChem CID87255754
Molecular FormulaC8H20N2O
Molecular Weight160.26 g/mol
Exact Mass160.16
IUPAC Nameacetonitrile;N-propan-2-ylpropan-2-amine;hydrate
SMILESCC#N.CC(C)NC(C)C.O
InChIInChI=1S/C6H15N.C2H3N.H2O/c1-5(2)7-6(3)4;1-2-3;/h5-7H,1-4H3;1H3;1H2
InChIKeyQUWIRVHHVVOBPE-UHFFFAOYSA-N
XLogP1.10
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-propan-2-ylpropan-2-amine;hydrate?
The IUPAC name of acetonitrile;N-propan-2-ylpropan-2-amine;hydrate (CID 87255754) is acetonitrile;N-propan-2-ylpropan-2-amine;hydrate.
What is the SMILES notation for acetonitrile;N-propan-2-ylpropan-2-amine;hydrate?
The canonical SMILES for acetonitrile;N-propan-2-ylpropan-2-amine;hydrate is CC#N.CC(C)NC(C)C.O.
What is the InChIKey of acetonitrile;N-propan-2-ylpropan-2-amine;hydrate?
The InChIKey is QUWIRVHHVVOBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C2H3N.H2O/c1-5(2)7-6(3)4;1-2-3;/h5-7H,1-4H3;1H3;1H2.
What are the key properties of acetonitrile;N-propan-2-ylpropan-2-amine;hydrate?
acetonitrile;N-propan-2-ylpropan-2-amine;hydrate has a molecular weight of 160.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-propan-2-ylpropan-2-amine;hydrate is sourced from PubChem (CID 87255754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).