3-amino-1-benzyl-1-methylurea

C9H13N3O — CID 43163959

IUPAC3-amino-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NN
InChIInChI=1S/C9H13N3O/c1-12(9(13)11-10)7-8-5-3-2-4-6-8/h2-6H,7,10H2,1H3,(H,11,13)
InChIKeyCIMJKZABWKTTJN-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.70
Rot. Bonds2

About 3-amino-1-benzyl-1-methylurea

3-amino-1-benzyl-1-methylurea (PubChem CID 43163959) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-amino-1-benzyl-1-methylurea.

Molecular Properties

Compound Name3-amino-1-benzyl-1-methylurea
PubChem CID43163959
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-amino-1-benzyl-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NN
InChIInChI=1S/C9H13N3O/c1-12(9(13)11-10)7-8-5-3-2-4-6-8/h2-6H,7,10H2,1H3,(H,11,13)
InChIKeyCIMJKZABWKTTJN-UHFFFAOYSA-N
XLogP0.70
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

3-amino-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 115192722
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
N,N'-dibenzyl-N,N'-dimethylpropanediamide
CID 2392235
2-[[benzyl(methyl)carbamoyl]amino]-2-methylpropanoic acid
CID 61265938
1-benzyl-1-methyl-3-(phenoxymethyl)urea
CID 108888867
2-[[benzyl(methyl)carbamoyl]amino]-3-hydroxypropanoic acid
CID 61183896
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
1-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
3-[benzyl(methyl)amino]-2,3-dioxopropanoic acid
CID 130891258
(2S)-4-[[benzyl(methyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 104934154
1-benzyl-3-(3-methoxypropyl)-1-methylurea
CID 108988118

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzyl-1-methylurea?
The IUPAC name of 3-amino-1-benzyl-1-methylurea (CID 43163959) is 3-amino-1-benzyl-1-methylurea.
What is the SMILES notation for 3-amino-1-benzyl-1-methylurea?
The canonical SMILES for 3-amino-1-benzyl-1-methylurea is CN(Cc1ccccc1)C(=O)NN.
What is the InChIKey of 3-amino-1-benzyl-1-methylurea?
The InChIKey is CIMJKZABWKTTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-12(9(13)11-10)7-8-5-3-2-4-6-8/h2-6H,7,10H2,1H3,(H,11,13).
What are the key properties of 3-amino-1-benzyl-1-methylurea?
3-amino-1-benzyl-1-methylurea has a molecular weight of 179.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzyl-1-methylurea is sourced from PubChem (CID 43163959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).