2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine

C15H14Br3ClN4 — CID 57219803

IUPAC2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine
SMILESCN(C(N)=NCNc1ccc(Br)cc1Cl)c1ccc(Br)cc1Br
InChIInChI=1S/C15H14Br3ClN4/c1-23(14-5-3-9(16)6-11(14)18)15(20)22-8-21-13-4-2-10(17)7-12(13)19/h2-7,21H,8H2,1H3,(H2,20,22)
InChIKeyNDFQNMUYAZCWOG-UHFFFAOYSA-N
MW525.47 g/mol
LogP5.45
Rot. Bonds4

About 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine

2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine (PubChem CID 57219803) has the molecular formula C15H14Br3ClN4 and a molecular weight of 525.47 g/mol. Its IUPAC name is 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine
PubChem CID57219803
Molecular FormulaC15H14Br3ClN4
Molecular Weight525.47 g/mol
Exact Mass521.85
IUPAC Name2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine
SMILESCN(C(N)=NCNc1ccc(Br)cc1Cl)c1ccc(Br)cc1Br
InChIInChI=1S/C15H14Br3ClN4/c1-23(14-5-3-9(16)6-11(14)18)15(20)22-8-21-13-4-2-10(17)7-12(13)19/h2-7,21H,8H2,1H3,(H2,20,22)
InChIKeyNDFQNMUYAZCWOG-UHFFFAOYSA-N
XLogP5.45
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-methylphenyl)-2-[(4-fluoro-2-methylanilino)methyl]-1-methylguanidine
CID 57208156
2-[(2-chloro-4-iodoanilino)methyl]-1-(2-chloro-6-iodophenyl)-1-methylguanidine
CID 57041650
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylurea
CID 21161328
3-(4-bromo-2-chloroanilino)propanamide
CID 43347354
3-[(4-bromo-2-chloroanilino)methyl]pentan-3-ol
CID 114492781
3-(4-bromo-2-chloroanilino)-N,N-dimethylpropanamide
CID 60960402
2-(4-bromo-2-chloroanilino)ethanol
CID 43168185
methyl 3-(4-bromo-2-chloroanilino)-2-methylpropanoate
CID 43538645
4-bromo-2-chloro-N-prop-2-ynylaniline
CID 62140498
5-(4-bromo-2-chloroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063640
1-(4-bromo-2-chlorophenyl)-3-(diaminomethylidene)-1-methylguanidine
CID 21161533
(4-bromo-2-chlorophenyl)thiourea
CID 43168183

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine?
The IUPAC name of 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine (CID 57219803) is 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine.
What is the SMILES notation for 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine?
The canonical SMILES for 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine is CN(C(N)=NCNc1ccc(Br)cc1Cl)c1ccc(Br)cc1Br.
What is the InChIKey of 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine?
The InChIKey is NDFQNMUYAZCWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br3ClN4/c1-23(14-5-3-9(16)6-11(14)18)15(20)22-8-21-13-4-2-10(17)7-12(13)19/h2-7,21H,8H2,1H3,(H2,20,22).
What are the key properties of 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine?
2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine has a molecular weight of 525.47 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-chloroanilino)methyl]-1-(2,4-dibromophenyl)-1-methylguanidine is sourced from PubChem (CID 57219803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).