2-[(4-bromo-3-methylphenyl)methylamino]ethylurea

C11H16BrN3O — CID 83109757

IUPAC2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
SMILESCc1cc(CNCCNC(N)=O)ccc1Br
InChIInChI=1S/C11H16BrN3O/c1-8-6-9(2-3-10(8)12)7-14-4-5-15-11(13)16/h2-3,6,14H,4-5,7H2,1H3,(H3,13,15,16)
InChIKeyPNOPZZCFDHJLPF-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.52
Rot. Bonds5

About 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea

2-[(4-bromo-3-methylphenyl)methylamino]ethylurea (PubChem CID 83109757) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
PubChem CID83109757
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
SMILESCc1cc(CNCCNC(N)=O)ccc1Br
InChIInChI=1S/C11H16BrN3O/c1-8-6-9(2-3-10(8)12)7-14-4-5-15-11(13)16/h2-3,6,14H,4-5,7H2,1H3,(H3,13,15,16)
InChIKeyPNOPZZCFDHJLPF-UHFFFAOYSA-N
XLogP1.52
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-4-fluorophenyl)methylamino]ethylurea
CID 83111406
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
CID 66474260
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598
2-[(4-methoxyphenyl)methylamino]ethylurea
CID 83110239
2-[(2,5-dimethylphenyl)methylamino]ethylurea
CID 83111203
3-[2-[(3,4-dibromophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 113483311
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
CID 83109931
3-[2-[(3,4-dimethylphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116011
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]propan-2-ol
CID 95932159

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea?
The IUPAC name of 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea (CID 83109757) is 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea.
What is the SMILES notation for 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea?
The canonical SMILES for 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea is Cc1cc(CNCCNC(N)=O)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea?
The InChIKey is PNOPZZCFDHJLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-8-6-9(2-3-10(8)12)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-[(4-bromo-3-methylphenyl)methylamino]ethylurea?
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea has a molecular weight of 286.17 g/mol, XLogP of 1.52, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenyl)methylamino]ethylurea is sourced from PubChem (CID 83109757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).