2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde

C10H17N3O — CID 57257863

IUPAC2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde
SMILESCc1ncn(C(C=O)NC(C)C)c1C
InChIInChI=1S/C10H17N3O/c1-7(2)12-10(5-14)13-6-11-8(3)9(13)4/h5-7,10,12H,1-4H3
InChIKeyKRAMJUXYDPUNIN-UHFFFAOYSA-N
MW195.27 g/mol
LogP1.20
Rot. Bonds4

About 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde

2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde (PubChem CID 57257863) has the molecular formula C10H17N3O and a molecular weight of 195.27 g/mol. Its IUPAC name is 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde.

Molecular Properties

Compound Name2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde
PubChem CID57257863
Molecular FormulaC10H17N3O
Molecular Weight195.27 g/mol
Exact Mass195.14
IUPAC Name2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde
SMILESCc1ncn(C(C=O)NC(C)C)c1C
InChIInChI=1S/C10H17N3O/c1-7(2)12-10(5-14)13-6-11-8(3)9(13)4/h5-7,10,12H,1-4H3
InChIKeyKRAMJUXYDPUNIN-UHFFFAOYSA-N
XLogP1.20
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde?
The IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde (CID 57257863) is 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde.
What is the SMILES notation for 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde?
The canonical SMILES for 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde is Cc1ncn(C(C=O)NC(C)C)c1C.
What is the InChIKey of 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde?
The InChIKey is KRAMJUXYDPUNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O/c1-7(2)12-10(5-14)13-6-11-8(3)9(13)4/h5-7,10,12H,1-4H3.
What are the key properties of 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde?
2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde has a molecular weight of 195.27 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylimidazol-1-yl)-2-(propan-2-ylamino)acetaldehyde is sourced from PubChem (CID 57257863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).