1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea

C9H13BrN4O — CID 134360567

IUPAC1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1ccccc1CBr
InChIInChI=1S/C9H13BrN4O/c1-13(11)9(15)14(12)8-5-3-2-4-7(8)6-10/h2-5H,6,11-12H2,1H3
InChIKeyBACKPZQVFHOGON-UHFFFAOYSA-N
MW273.13 g/mol
LogP1.19
Rot. Bonds2

About 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea

1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea (PubChem CID 134360567) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea.

Molecular Properties

Compound Name1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea
PubChem CID134360567
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea
SMILESCN(N)C(=O)N(N)c1ccccc1CBr
InChIInChI=1S/C9H13BrN4O/c1-13(11)9(15)14(12)8-5-3-2-4-7(8)6-10/h2-5H,6,11-12H2,1H3
InChIKeyBACKPZQVFHOGON-UHFFFAOYSA-N
XLogP1.19
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-diamino-1-(2,3-dimethylphenyl)-3-methylurea;ethane
CID 144597779
1,3-diamino-1-[2-[(2-bromo-4-hydroxyphenoxy)methyl]phenyl]-3-methylurea
CID 144659368
1,3-diamino-1-[2-(methoxymethyl)-3-methylphenyl]-3-methylurea
CID 129110313
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
ethyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 141060138
methyl N-[2-(bromomethyl)phenyl]-N-methoxycarbamate
CID 10891056
N-[2-(bromomethyl)phenyl]-N-tert-butylcarbamate
CID 155885627
1,3-diamino-1-[2-[(4-bromo-2,5-dimethylphenoxy)methyl]-3-methylphenyl]-3-methylurea
CID 139453824
1,3-diamino-1-[3-ethyl-2-[(2-fluorophenyl)sulfanylmethyl]phenyl]-3-methylurea;methoxymethane
CID 144934037
1,3-diamino-1-(2-iodo-3-propan-2-yloxyphenyl)-3-methylurea
CID 155217818
1,3-diamino-1-(2-iodo-3-methylsulfanylphenyl)-3-methylurea
CID 155217889
1-[2-(2-hydroxypropyl)phenyl]-1-methylurea
CID 117297750

Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea?
The IUPAC name of 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea (CID 134360567) is 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea.
What is the SMILES notation for 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea?
The canonical SMILES for 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea is CN(N)C(=O)N(N)c1ccccc1CBr.
What is the InChIKey of 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea?
The InChIKey is BACKPZQVFHOGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-13(11)9(15)14(12)8-5-3-2-4-7(8)6-10/h2-5H,6,11-12H2,1H3.
What are the key properties of 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea?
1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea has a molecular weight of 273.13 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-[2-(bromomethyl)phenyl]-3-methylurea is sourced from PubChem (CID 134360567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).