1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one

C9H18N2O — CID 91149059

IUPAC1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one
SMILESCC(C)/N=C/C(=O)CNC(C)C
InChIInChI=1S/C9H18N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h5,7-8,11H,6H2,1-4H3/b10-5+
InChIKeyXWJLJFPRYFTPKO-BJMVGYQFSA-N
MW170.26 g/mol
LogP1.03
Rot. Bonds5

About 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one

1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one (PubChem CID 91149059) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one.

Molecular Properties

Compound Name1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one
PubChem CID91149059
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one
SMILESCC(C)/N=C/C(=O)CNC(C)C
InChIInChI=1S/C9H18N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h5,7-8,11H,6H2,1-4H3/b10-5+
InChIKeyXWJLJFPRYFTPKO-BJMVGYQFSA-N
XLogP1.03
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one?
The IUPAC name of 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one (CID 91149059) is 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one.
What is the SMILES notation for 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one?
The canonical SMILES for 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one is CC(C)/N=C/C(=O)CNC(C)C.
What is the InChIKey of 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one?
The InChIKey is XWJLJFPRYFTPKO-BJMVGYQFSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(2)10-5-9(12)6-11-8(3)4/h5,7-8,11H,6H2,1-4H3/b10-5+.
What are the key properties of 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one?
1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one has a molecular weight of 170.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propan-2-ylamino)-3-propan-2-yliminopropan-2-one is sourced from PubChem (CID 91149059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).