methanamine;3-methylbutanal

C6H15NO — CID 144530432

IUPACmethanamine;3-methylbutanal
SMILESCC(C)CC=O.CN
InChIInChI=1S/C5H10O.CH5N/c1-5(2)3-4-6;1-2/h4-5H,3H2,1-2H3;2H2,1H3
InChIKeyAQSJFWZHLWXZGC-UHFFFAOYSA-N
MW117.19 g/mol
LogP0.81
Rot. Bonds2

About methanamine;3-methylbutanal

methanamine;3-methylbutanal (PubChem CID 144530432) has the molecular formula C6H15NO and a molecular weight of 117.19 g/mol. Its IUPAC name is methanamine;3-methylbutanal.

Molecular Properties

Compound Namemethanamine;3-methylbutanal
PubChem CID144530432
Molecular FormulaC6H15NO
Molecular Weight117.19 g/mol
Exact Mass117.12
IUPAC Namemethanamine;3-methylbutanal
SMILESCC(C)CC=O.CN
InChIInChI=1S/C5H10O.CH5N/c1-5(2)3-4-6;1-2/h4-5H,3H2,1-2H3;2H2,1H3
InChIKeyAQSJFWZHLWXZGC-UHFFFAOYSA-N
XLogP0.81
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.19
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanamine;3-methylbutanal?
The IUPAC name of methanamine;3-methylbutanal (CID 144530432) is methanamine;3-methylbutanal.
What is the SMILES notation for methanamine;3-methylbutanal?
The canonical SMILES for methanamine;3-methylbutanal is CC(C)CC=O.CN.
What is the InChIKey of methanamine;3-methylbutanal?
The InChIKey is AQSJFWZHLWXZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.CH5N/c1-5(2)3-4-6;1-2/h4-5H,3H2,1-2H3;2H2,1H3.
What are the key properties of methanamine;3-methylbutanal?
methanamine;3-methylbutanal has a molecular weight of 117.19 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;3-methylbutanal is sourced from PubChem (CID 144530432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).