2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal

C8H13N3O2 — CID 163822247

IUPAC2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal
SMILESCOCC(N)(C=O)Cc1cnc[nH]1
InChIInChI=1S/C8H13N3O2/c1-13-5-8(9,4-12)2-7-3-10-6-11-7/h3-4,6H,2,5,9H2,1H3,(H,10,11)
InChIKeyNWKBFOGAFFCDHY-UHFFFAOYSA-N
MW183.21 g/mol
LogP-0.50
Rot. Bonds5

About 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal

2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal (PubChem CID 163822247) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal.

Molecular Properties

Compound Name2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal
PubChem CID163822247
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal
SMILESCOCC(N)(C=O)Cc1cnc[nH]1
InChIInChI=1S/C8H13N3O2/c1-13-5-8(9,4-12)2-7-3-10-6-11-7/h3-4,6H,2,5,9H2,1H3,(H,10,11)
InChIKeyNWKBFOGAFFCDHY-UHFFFAOYSA-N
XLogP-0.50
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(2,2-dimethylbut-3-enyl)-1H-imidazole
CID 66705656
CID 101407841
CID 101407841
(2R)-2-amino-2-(1H-imidazol-5-ylmethyl)-3-methylbutanoic acid;hydrochloride
CID 90679615
N-(1H-imidazol-5-ylmethyl)-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625163
methyl (2S)-2-(dimethylamino)-3-(1H-imidazol-5-yl)-2-methylpropanoate
CID 22855169
2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride
CID 86735846
ethyl formate;5-ethyl-1H-imidazole
CID 175286438
N-(1H-imidazol-5-ylmethyl)-N-[(2-methylpropan-2-yl)oxy]formamide
CID 57292763
[1-(1H-imidazol-5-yl)-2-methyl-3-oxobutan-2-yl]azanium
CID 23403341
methyl (2S)-3-(1H-imidazol-5-yl)-2-[(2-methyl-3-oxoprop-1-enyl)amino]propanoate
CID 131859289
5-(2-methyl-2-propylhexyl)-1H-imidazole
CID 139423200
2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride
CID 87164507

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal?
The IUPAC name of 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal (CID 163822247) is 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal.
What is the SMILES notation for 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal?
The canonical SMILES for 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal is COCC(N)(C=O)Cc1cnc[nH]1.
What is the InChIKey of 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal?
The InChIKey is NWKBFOGAFFCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-13-5-8(9,4-12)2-7-3-10-6-11-7/h3-4,6H,2,5,9H2,1H3,(H,10,11).
What are the key properties of 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal?
2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal has a molecular weight of 183.21 g/mol, XLogP of -0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(1H-imidazol-5-ylmethyl)-3-methoxypropanal is sourced from PubChem (CID 163822247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).