1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea

C11H16BrN3O — CID 115193202

IUPAC1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
SMILESCC(C)(CNC(=O)NN)c1cccc(Br)c1
InChIInChI=1S/C11H16BrN3O/c1-11(2,7-14-10(16)15-13)8-4-3-5-9(12)6-8/h3-6H,7,13H2,1-2H3,(H2,14,15,16)
InChIKeyLGOYSSCDKUSONV-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.90
Rot. Bonds3

About 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea

1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea (PubChem CID 115193202) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea.

Molecular Properties

Compound Name1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
PubChem CID115193202
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea
SMILESCC(C)(CNC(=O)NN)c1cccc(Br)c1
InChIInChI=1S/C11H16BrN3O/c1-11(2,7-14-10(16)15-13)8-4-3-5-9(12)6-8/h3-6H,7,13H2,1-2H3,(H2,14,15,16)
InChIKeyLGOYSSCDKUSONV-UHFFFAOYSA-N
XLogP1.90
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.90
H-Bond Donors ≤ 53
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

(2S)-2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3,3-dimethylbutanamide
CID 119767554
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-hydroxypropanamide
CID 115180213
1-(3-bromophenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213313
methyl 2-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142674
N-[2-(3-bromophenyl)-2-methylpropyl]-3-chloropropanamide
CID 115162745
N-[2-(3-bromophenyl)-2-methylpropyl]-2-cyanoacetamide
CID 115173449
3-[[2-(3-bromophenyl)-2-methylpropyl]amino]-2-methyl-3-oxopropanoic acid
CID 115164417
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120988537
N-[2-(3-bromophenyl)-2-methylpropyl]-1-(methylaminomethyl)cyclopropane-1-carboxamide
CID 115183179
4-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxybutanamide
CID 120591285
3-bromo-N-[2-(3-bromophenyl)-2-methylpropyl]thiophene-2-carboxamide
CID 60621665
5-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-2-methylbenzamide;hydrochloride
CID 120630065

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea?
The IUPAC name of 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea (CID 115193202) is 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea.
What is the SMILES notation for 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea?
The canonical SMILES for 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea is CC(C)(CNC(=O)NN)c1cccc(Br)c1.
What is the InChIKey of 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea?
The InChIKey is LGOYSSCDKUSONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-11(2,7-14-10(16)15-13)8-4-3-5-9(12)6-8/h3-6H,7,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea?
1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea has a molecular weight of 286.17 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[2-(3-bromophenyl)-2-methylpropyl]urea is sourced from PubChem (CID 115193202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).