3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea

C10H14BrN3O2 — CID 115192752

IUPAC3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NN)cc1Br
InChIInChI=1S/C10H14BrN3O2/c1-14(10(15)13-12)6-7-3-4-9(16-2)8(11)5-7/h3-5H,6,12H2,1-2H3,(H,13,15)
InChIKeyNZUGATHJZMCUMB-UHFFFAOYSA-N
MW288.15 g/mol
LogP1.47
Rot. Bonds3

About 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea

3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 115192752) has the molecular formula C10H14BrN3O2 and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
PubChem CID115192752
Molecular FormulaC10H14BrN3O2
Molecular Weight288.15 g/mol
Exact Mass287.03
IUPAC Name3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CN(C)C(=O)NN)cc1Br
InChIInChI=1S/C10H14BrN3O2/c1-14(10(15)13-12)6-7-3-4-9(16-2)8(11)5-7/h3-5H,6,12H2,1-2H3,(H,13,15)
InChIKeyNZUGATHJZMCUMB-UHFFFAOYSA-N
XLogP1.47
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 51.47
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'}

Analyze 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-[(3-chloro-4-methoxyphenyl)methyl]-1-methylurea
CID 115192735
methyl 3-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoate
CID 115174400
methyl 3-[2-(3-bromo-4-methoxyphenyl)ethyl-methylamino]propanoate
CID 115232567
2-(3-bromo-4-methoxyphenyl)-N',N'-dimethylacetohydrazide
CID 116847432
3-amino-1-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 115192837
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]ethanethiol
CID 115224072
3-amino-1-[(4-ethylphenyl)methyl]-1-methylurea
CID 115192722
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-propylacetamide
CID 60670069
3-amino-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-1-methylurea
CID 115192794
1-amino-3-[(3-bromo-4-methoxyphenyl)methyl]thiourea
CID 13260652
methyl 2-[(3-bromo-4-methoxyphenyl)methylamino]-3-methylbutanoate
CID 60690959
2-[(3-bromo-4-methoxyphenyl)methyl-methylamino]-N-cyclopropylacetamide
CID 8911502

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea (CID 115192752) is 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CN(C)C(=O)NN)cc1Br.
What is the InChIKey of 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is NZUGATHJZMCUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2/c1-14(10(15)13-12)6-7-3-4-9(16-2)8(11)5-7/h3-5H,6,12H2,1-2H3,(H,13,15).
What are the key properties of 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea?
3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 288.15 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3-bromo-4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 115192752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).