4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide

C15H16BrN3O — CID 77030275

IUPAC4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(Br)cc1NCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C15H16BrN3O/c1-10-2-7-13(16)8-14(10)18-9-11-3-5-12(6-4-11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19)
InChIKeyXUVVWPOCZPSIDZ-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.46
Rot. Bonds4

About 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide

4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77030275) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77030275
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(Br)cc1NCc1ccc(C(N)=NO)cc1
InChIInChI=1S/C15H16BrN3O/c1-10-2-7-13(16)8-14(10)18-9-11-3-5-12(6-4-11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19)
InChIKeyXUVVWPOCZPSIDZ-UHFFFAOYSA-N
XLogP3.46
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2,5-dibromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032919
N-[(4-aminophenyl)methyl]-5-bromo-2-methylaniline
CID 115212391
N-(5-bromo-2-methylphenyl)-4-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43806257
4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026847
2-bromo-4-[(5-bromo-2-methylanilino)methyl]phenol
CID 60960746
4-[(4-bromo-2-methylanilino)methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026559
3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029984
4-bromo-N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]benzamide
CID 76935592
4-[(2-chloro-4-iodoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107606996
4-[(5-bromo-2-methylanilino)methyl]-2-methoxyphenol
CID 43729448
4-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
5-bromo-N-[(3,5-dibromo-4-methoxyphenyl)methyl]-2-methylaniline
CID 43787845

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77030275) is 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide is Cc1ccc(Br)cc1NCc1ccc(C(N)=NO)cc1.
What is the InChIKey of 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is XUVVWPOCZPSIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-10-2-7-13(16)8-14(10)18-9-11-3-5-12(6-4-11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19).
What are the key properties of 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 334.22 g/mol, XLogP of 3.46, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77030275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).