3-amino-1-methyl-1-(oxan-2-ylmethyl)urea

C8H17N3O2 — CID 61436031

IUPAC3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCN(CC1CCCCO1)C(=O)NN
InChIInChI=1S/C8H17N3O2/c1-11(8(12)10-9)6-7-4-2-3-5-13-7/h7H,2-6,9H2,1H3,(H,10,12)
InChIKeyDZONRGFSEXJYLY-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.07
Rot. Bonds2

About 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea

3-amino-1-methyl-1-(oxan-2-ylmethyl)urea (PubChem CID 61436031) has the molecular formula C8H17N3O2 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
PubChem CID61436031
Molecular FormulaC8H17N3O2
Molecular Weight187.24 g/mol
Exact Mass187.13
IUPAC Name3-amino-1-methyl-1-(oxan-2-ylmethyl)urea
SMILESCN(CC1CCCCO1)C(=O)NN
InChIInChI=1S/C8H17N3O2/c1-11(8(12)10-9)6-7-4-2-3-5-13-7/h7H,2-6,9H2,1H3,(H,10,12)
InChIKeyDZONRGFSEXJYLY-UHFFFAOYSA-N
XLogP0.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.07
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

1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472
3-butyl-1-methyl-1-(oxan-2-ylmethyl)urea
CID 115589808
1-methyl-1-(oxolan-2-ylmethyl)-3-propan-2-ylurea
CID 110749026
N-methyl-N-(oxan-2-ylmethyl)cyclopropanecarboxamide
CID 61150958
3-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]butanoic acid
CID 61436490
(2R)-3-hydroxy-2-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 80756732
5-[[methyl(oxan-2-ylmethyl)carbamoyl]amino]-5-oxopentanoic acid
CID 61435718
N-methyl-N-(oxan-2-ylmethyl)prop-2-enamide
CID 61435743
methyl(oxolan-2-ylmethyl)carbamic acid
CID 90935828
2-[[[methyl(oxan-2-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65223731
2-[carboxymethyl-[methyl(oxan-2-ylmethyl)carbamoyl]amino]acetic acid
CID 63645794
2-methyl-2-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61435881

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea?
The IUPAC name of 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea (CID 61436031) is 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea.
What is the SMILES notation for 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea?
The canonical SMILES for 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea is CN(CC1CCCCO1)C(=O)NN.
What is the InChIKey of 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea?
The InChIKey is DZONRGFSEXJYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O2/c1-11(8(12)10-9)6-7-4-2-3-5-13-7/h7H,2-6,9H2,1H3,(H,10,12).
What are the key properties of 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea?
3-amino-1-methyl-1-(oxan-2-ylmethyl)urea has a molecular weight of 187.24 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-1-(oxan-2-ylmethyl)urea is sourced from PubChem (CID 61436031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).