1-(1-aminoethyl)-3-methylurea

C4H11N3O — CID 89495208

IUPAC1-(1-aminoethyl)-3-methylurea
SMILESCNC(=O)NC(C)N
InChIInChI=1S/C4H11N3O/c1-3(5)7-4(8)6-2/h3H,5H2,1-2H3,(H2,6,7,8)
InChIKeyJVGHZQWIALAOCA-UHFFFAOYSA-N
MW117.15 g/mol
LogP-0.78
Rot. Bonds1

About 1-(1-aminoethyl)-3-methylurea

1-(1-aminoethyl)-3-methylurea (PubChem CID 89495208) has the molecular formula C4H11N3O and a molecular weight of 117.15 g/mol. Its IUPAC name is 1-(1-aminoethyl)-3-methylurea.

Molecular Properties

Compound Name1-(1-aminoethyl)-3-methylurea
PubChem CID89495208
Molecular FormulaC4H11N3O
Molecular Weight117.15 g/mol
Exact Mass117.09
IUPAC Name1-(1-aminoethyl)-3-methylurea
SMILESCNC(=O)NC(C)N
InChIInChI=1S/C4H11N3O/c1-3(5)7-4(8)6-2/h3H,5H2,1-2H3,(H2,6,7,8)
InChIKeyJVGHZQWIALAOCA-UHFFFAOYSA-N
XLogP-0.78
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminoethyl)-3-methylurea?
The IUPAC name of 1-(1-aminoethyl)-3-methylurea (CID 89495208) is 1-(1-aminoethyl)-3-methylurea.
What is the SMILES notation for 1-(1-aminoethyl)-3-methylurea?
The canonical SMILES for 1-(1-aminoethyl)-3-methylurea is CNC(=O)NC(C)N.
What is the InChIKey of 1-(1-aminoethyl)-3-methylurea?
The InChIKey is JVGHZQWIALAOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3O/c1-3(5)7-4(8)6-2/h3H,5H2,1-2H3,(H2,6,7,8).
What are the key properties of 1-(1-aminoethyl)-3-methylurea?
1-(1-aminoethyl)-3-methylurea has a molecular weight of 117.15 g/mol, XLogP of -0.78, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminoethyl)-3-methylurea is sourced from PubChem (CID 89495208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).