3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea

C10H13N3O2 — CID 115192561

IUPAC3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea
SMILESCN(C(=O)NN)c1ccc2c(c1)CCO2
InChIInChI=1S/C10H13N3O2/c1-13(10(14)12-11)8-2-3-9-7(6-8)4-5-15-9/h2-3,6H,4-5,11H2,1H3,(H,12,14)
InChIKeyJDKQLMNHRNLOJZ-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.64
Rot. Bonds1

About 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea

3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea (PubChem CID 115192561) has the molecular formula C10H13N3O2 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea.

Molecular Properties

Compound Name3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea
PubChem CID115192561
Molecular FormulaC10H13N3O2
Molecular Weight207.23 g/mol
Exact Mass207.10
IUPAC Name3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea
SMILESCN(C(=O)NN)c1ccc2c(c1)CCO2
InChIInChI=1S/C10H13N3O2/c1-13(10(14)12-11)8-2-3-9-7(6-8)4-5-15-9/h2-3,6H,4-5,11H2,1H3,(H,12,14)
InChIKeyJDKQLMNHRNLOJZ-UHFFFAOYSA-N
XLogP0.64
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylcarbamoyl chloride
CID 115194555
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-2-oxopropanamide
CID 115175533
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylhydroxylamine
CID 145016330
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylcyclobutane-1-carboxamide
CID 115161446
3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea
CID 115193085
3-amino-N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylbenzamide
CID 115160758
3-amino-4-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-4-oxobutanoic acid
CID 115181283
N-(hydrazinylmethyl)-N-methyl-2,3-dihydro-1-benzofuran-5-amine
CID 115260679
3-amino-1-(1,1-dioxo-3,4-dihydro-2H-thiochromen-6-yl)-1-methylurea
CID 115192560
methyl 2-[2,3-dihydro-1-benzofuran-5-yl(methyl)amino]-2-methylpropanoate
CID 115128392
N-(2,3-dihydro-1-benzofuran-5-yl)-N-methylpiperazine-1-carboxamide
CID 115171539
2-[3,4-dihydro-2H-chromen-6-yl(methyl)amino]-2-oxoacetic acid
CID 115141251

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea?
The IUPAC name of 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea (CID 115192561) is 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea.
What is the SMILES notation for 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea?
The canonical SMILES for 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea is CN(C(=O)NN)c1ccc2c(c1)CCO2.
What is the InChIKey of 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea?
The InChIKey is JDKQLMNHRNLOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2/c1-13(10(14)12-11)8-2-3-9-7(6-8)4-5-15-9/h2-3,6H,4-5,11H2,1H3,(H,12,14).
What are the key properties of 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea?
3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea has a molecular weight of 207.23 g/mol, XLogP of 0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea is sourced from PubChem (CID 115192561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).