1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea

C10H14BrN3O — CID 18789815

IUPAC1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea
SMILESCN(C)NC(=O)Nc1ccccc1CBr
InChIInChI=1S/C10H14BrN3O/c1-14(2)13-10(15)12-9-6-4-3-5-8(9)7-11/h3-6H,7H2,1-2H3,(H2,12,13,15)
InChIKeyPBAAJPBMVWNYTK-UHFFFAOYSA-N
MW272.15 g/mol
LogP2.18
Rot. Bonds3

About 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea

1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea (PubChem CID 18789815) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea.

Molecular Properties

Compound Name1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea
PubChem CID18789815
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea
SMILESCN(C)NC(=O)Nc1ccccc1CBr
InChIInChI=1S/C10H14BrN3O/c1-14(2)13-10(15)12-9-6-4-3-5-8(9)7-11/h3-6H,7H2,1-2H3,(H2,12,13,15)
InChIKeyPBAAJPBMVWNYTK-UHFFFAOYSA-N
XLogP2.18
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(bromomethyl)phenyl]butanamide
CID 70105715
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CID 114309617
N-[2-(bromomethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 114309765
N-[2-(bromomethyl)phenyl]-3,5-dihydroxybenzamide
CID 107706038
1-(dimethylamino)-3-(2-ethyl-5-methylphenyl)urea
CID 155602342
2-(bromomethyl)-N-[2-(bromomethyl)phenyl]aniline
CID 71416566
2-bromo-N-[2-(diethylaminomethyl)phenyl]-3-methylbutanamide
CID 43701125
N,N-dimethyl-2-[2-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 47377414
N-[2-(bromomethyl)phenyl]-2-(2,6-difluorophenyl)acetamide
CID 114309787
N-[2-(bromomethyl)phenyl]-5-ethylthiophene-2-carboxamide
CID 113274434
4-bromo-N-[2-(bromomethyl)phenyl]-2-fluorobenzamide
CID 114309734

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea?
The IUPAC name of 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea (CID 18789815) is 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea.
What is the SMILES notation for 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea?
The canonical SMILES for 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea is CN(C)NC(=O)Nc1ccccc1CBr.
What is the InChIKey of 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea?
The InChIKey is PBAAJPBMVWNYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-14(2)13-10(15)12-9-6-4-3-5-8(9)7-11/h3-6H,7H2,1-2H3,(H2,12,13,15).
What are the key properties of 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea?
1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea has a molecular weight of 272.15 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)phenyl]-3-(dimethylamino)urea is sourced from PubChem (CID 18789815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).