4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal

C11H17NO2 — CID 174729534

IUPAC4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal
SMILESCc1cc(C(N)C(C)CC=O)oc1C
InChIInChI=1S/C11H17NO2/c1-7(4-5-13)11(12)10-6-8(2)9(3)14-10/h5-7,11H,4,12H2,1-3H3
InChIKeyBAHIKOYDNYZUEW-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.12
Rot. Bonds4

About 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal

4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal (PubChem CID 174729534) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal.

Molecular Properties

Compound Name4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal
PubChem CID174729534
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal
SMILESCc1cc(C(N)C(C)CC=O)oc1C
InChIInChI=1S/C11H17NO2/c1-7(4-5-13)11(12)10-6-8(2)9(3)14-10/h5-7,11H,4,12H2,1-3H3
InChIKeyBAHIKOYDNYZUEW-UHFFFAOYSA-N
XLogP2.12
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal?
The IUPAC name of 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal (CID 174729534) is 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal.
What is the SMILES notation for 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal?
The canonical SMILES for 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal is Cc1cc(C(N)C(C)CC=O)oc1C.
What is the InChIKey of 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal?
The InChIKey is BAHIKOYDNYZUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7(4-5-13)11(12)10-6-8(2)9(3)14-10/h5-7,11H,4,12H2,1-3H3.
What are the key properties of 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal?
4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal has a molecular weight of 195.26 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(4,5-dimethylfuran-2-yl)-3-methylbutanal is sourced from PubChem (CID 174729534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).