2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea

C11H16BrN3O2 — CID 83111448

IUPAC2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
SMILESCOc1ccc(Br)cc1CNCCNC(N)=O
InChIInChI=1S/C11H16BrN3O2/c1-17-10-3-2-9(12)6-8(10)7-14-4-5-15-11(13)16/h2-3,6,14H,4-5,7H2,1H3,(H3,13,15,16)
InChIKeyLLSGCGCJSHXWAB-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.22
Rot. Bonds6

About 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea

2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea (PubChem CID 83111448) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
PubChem CID83111448
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea
SMILESCOc1ccc(Br)cc1CNCCNC(N)=O
InChIInChI=1S/C11H16BrN3O2/c1-17-10-3-2-9(12)6-8(10)7-14-4-5-15-11(13)16/h2-3,6,14H,4-5,7H2,1H3,(H3,13,15,16)
InChIKeyLLSGCGCJSHXWAB-UHFFFAOYSA-N
XLogP1.22
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methoxyphenyl)methylamino]ethylurea
CID 83109260
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
2-(5-bromo-2-methoxyphenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119506812
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
4-[(5-bromo-2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 115163690
N-[(5-bromo-2-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 115167838
ethyl 2-[(5-bromo-2-methoxyphenyl)methylamino]-2-oxoacetate
CID 115141965
3-[(5-bromo-2-methoxyphenyl)methylamino]-N,N-diethylpropanamide
CID 60925413
N-[(5-bromo-2-methoxyphenyl)methyl]-1-cyanoformamide
CID 115172151
3-amino-N-[(5-bromo-2-methoxyphenyl)methyl]-2,2-dimethylpropanamide
CID 115154641
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea (CID 83111448) is 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea is COc1ccc(Br)cc1CNCCNC(N)=O.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea?
The InChIKey is LLSGCGCJSHXWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-17-10-3-2-9(12)6-8(10)7-14-4-5-15-11(13)16/h2-3,6,14H,4-5,7H2,1H3,(H3,13,15,16).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea?
2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea has a molecular weight of 302.17 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylamino]ethylurea is sourced from PubChem (CID 83111448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).