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

C12H17N3O2 — CID 115193085

IUPAC3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea
SMILESCN(CCc1ccc2c(c1)CCO2)C(=O)NN
InChIInChI=1S/C12H17N3O2/c1-15(12(16)14-13)6-4-9-2-3-11-10(8-9)5-7-17-11/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyHVLDRAXMGUYIKN-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.68
Rot. Bonds3

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

3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea (PubChem CID 115193085) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea
PubChem CID115193085
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea
SMILESCN(CCc1ccc2c(c1)CCO2)C(=O)NN
InChIInChI=1S/C12H17N3O2/c1-15(12(16)14-13)6-4-9-2-3-11-10(8-9)5-7-17-11/h2-3,8H,4-7,13H2,1H3,(H,14,16)
InChIKeyHVLDRAXMGUYIKN-UHFFFAOYSA-N
XLogP0.68
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.68
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-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylcarbamoyl bromide
CID 115194145
1-cyano-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-methylformamide
CID 115172701
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N'-methylmethanediamine
CID 115226278
3-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-1-methylurea
CID 115192561
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]propane-1-thiol
CID 115225274
3-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-N,3-dimethylbutane-1,3-diamine
CID 115135033
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
3-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-propan-2-ylamino]propanoic acid
CID 65446593
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
2-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 65429361
1-(2,3-dihydro-1-benzofuran-5-yl)-4-(dimethylamino)-4-methylpentan-3-one
CID 79047128
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136296

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea?
The IUPAC name of 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea (CID 115193085) is 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea is CN(CCc1ccc2c(c1)CCO2)C(=O)NN.
What is the InChIKey of 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea?
The InChIKey is HVLDRAXMGUYIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-15(12(16)14-13)6-4-9-2-3-11-10(8-9)5-7-17-11/h2-3,8H,4-7,13H2,1H3,(H,14,16).
What are the key properties of 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea?
3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea has a molecular weight of 235.29 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylurea is sourced from PubChem (CID 115193085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).