1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea

C15H15BrClN3O — CID 66159553

IUPAC1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(NCc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C15H15BrClN3O/c1-18-15(21)20-13-5-3-12(4-6-13)19-9-10-8-11(17)2-7-14(10)16/h2-8,19H,9H2,1H3,(H2,18,20,21)
InChIKeyXTUQDYHGRMTBGY-UHFFFAOYSA-N
MW368.66 g/mol
LogP4.47
Rot. Bonds4

About 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea

1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea (PubChem CID 66159553) has the molecular formula C15H15BrClN3O and a molecular weight of 368.66 g/mol. Its IUPAC name is 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea.

Molecular Properties

Compound Name1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea
PubChem CID66159553
Molecular FormulaC15H15BrClN3O
Molecular Weight368.66 g/mol
Exact Mass367.01
IUPAC Name1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(NCc2cc(Cl)ccc2Br)cc1
InChIInChI=1S/C15H15BrClN3O/c1-18-15(21)20-13-5-3-12(4-6-13)19-9-10-8-11(17)2-7-14(10)16/h2-8,19H,9H2,1H3,(H2,18,20,21)
InChIKeyXTUQDYHGRMTBGY-UHFFFAOYSA-N
XLogP4.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.66
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-4-methylaniline
CID 66160642
2-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]acetamide
CID 66160120
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylsulfonylaniline
CID 66160835
N-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]methanesulfonamide
CID 66159928
N-[(2-bromo-5-chlorophenyl)methyl]-4-methoxyaniline
CID 66160837
N-[(2-bromo-5-chlorophenyl)methyl]-3,4-dimethylaniline
CID 66161237
2-[4-[(2,4-dichlorophenyl)methylamino]phenyl]-N-methylacetamide
CID 43713979
4-[(2-bromo-5-chlorophenyl)methylamino]benzonitrile
CID 66159273
1-[4-[(2-fluorophenyl)methylamino]phenyl]-3-methylurea
CID 43744437
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3,5-dimethylaniline
CID 107571724
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea?
The IUPAC name of 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea (CID 66159553) is 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea.
What is the SMILES notation for 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea?
The canonical SMILES for 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea is CNC(=O)Nc1ccc(NCc2cc(Cl)ccc2Br)cc1.
What is the InChIKey of 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea?
The InChIKey is XTUQDYHGRMTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClN3O/c1-18-15(21)20-13-5-3-12(4-6-13)19-9-10-8-11(17)2-7-14(10)16/h2-8,19H,9H2,1H3,(H2,18,20,21).
What are the key properties of 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea?
1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea has a molecular weight of 368.66 g/mol, XLogP of 4.47, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-bromo-5-chlorophenyl)methylamino]phenyl]-3-methylurea is sourced from PubChem (CID 66159553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).