1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea

C12H18BrN3O — CID 114088438

IUPAC1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea
SMILESCCCCNC(=O)N(C)c1ccc(Br)cc1N
InChIInChI=1S/C12H18BrN3O/c1-3-4-7-15-12(17)16(2)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,17)
InChIKeyGMNDOPJHOTVXJD-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.98
Rot. Bonds4

About 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea

1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea (PubChem CID 114088438) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea.

Molecular Properties

Compound Name1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea
PubChem CID114088438
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea
SMILESCCCCNC(=O)N(C)c1ccc(Br)cc1N
InChIInChI=1S/C12H18BrN3O/c1-3-4-7-15-12(17)16(2)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,17)
InChIKeyGMNDOPJHOTVXJD-UHFFFAOYSA-N
XLogP2.98
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-butyl-1-(2-hydroxy-4-methylphenyl)-1-methylurea
CID 14025266
3-butyl-1-(2-hydroxyphenyl)-1-methylurea
CID 14025265
3-butyl-1-methyl-1-(2-methylphenyl)urea
CID 116655391
2-(2-amino-5-bromophenyl)sulfinyl-N-butylacetamide
CID 81207148
2-(2-amino-4-bromophenyl)sulfonyl-N-butylpropanamide
CID 81184579
[2-(butylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149205
3-butyl-1-(butylcarbamoyl)-1-methylurea
CID 173294648
3-(N-acetyl-4-bromo-2-methylanilino)-N-butylpropanamide
CID 113132728
tert-butyl N-(2-amino-4-bromophenyl)-N-methylcarbamate
CID 103694246
3-butyl-1-(4-fluorophenyl)-1-methylurea
CID 115588404
N-(2-amino-4-bromophenyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 114088400
[2-oxo-2-(pentylamino)ethyl] 2-amino-5-bromobenzoate
CID 8808804

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea?
The IUPAC name of 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea (CID 114088438) is 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea.
What is the SMILES notation for 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea?
The canonical SMILES for 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea is CCCCNC(=O)N(C)c1ccc(Br)cc1N.
What is the InChIKey of 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea?
The InChIKey is GMNDOPJHOTVXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-3-4-7-15-12(17)16(2)11-6-5-9(13)8-10(11)14/h5-6,8H,3-4,7,14H2,1-2H3,(H,15,17).
What are the key properties of 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea?
1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea has a molecular weight of 300.20 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-bromophenyl)-3-butyl-1-methylurea is sourced from PubChem (CID 114088438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).