4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide

C14H14BrN3O — CID 77026847

IUPAC4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNc2cccc(Br)c2)cc1
InChIInChI=1S/C14H14BrN3O/c15-12-2-1-3-13(8-12)17-9-10-4-6-11(7-5-10)14(16)18-19/h1-8,17,19H,9H2,(H2,16,18)
InChIKeyOYAAYTQHAPIBMF-UHFFFAOYSA-N
MW320.19 g/mol
LogP3.16
Rot. Bonds4

About 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide

4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77026847) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77026847
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1ccc(CNc2cccc(Br)c2)cc1
InChIInChI=1S/C14H14BrN3O/c15-12-2-1-3-13(8-12)17-9-10-4-6-11(7-5-10)14(16)18-19/h1-8,17,19H,9H2,(H2,16,18)
InChIKeyOYAAYTQHAPIBMF-UHFFFAOYSA-N
XLogP3.16
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.16
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-(anilinomethyl)-N'-hydroxybenzenecarboximidamide
CID 77025269
N'-hydroxy-4-[(3-propan-2-ylanilino)methyl]benzenecarboximidamide
CID 77029366
4-[(3-bromoanilino)methyl]benzoic acid
CID 39439101
4-[(2,5-dibromoanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032919
4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77030275
4-[(3-methylanilino)methyl]benzamide
CID 28564307
3-bromo-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 5233749
3-bromo-N-(naphthalen-2-ylmethyl)aniline
CID 28555096
4-[(3-bromophenyl)methylamino]benzenecarbothioamide
CID 61410606
N'-hydroxy-3-[[3-(methoxymethyl)anilino]methyl]benzenecarboximidamide
CID 77031597
4-[(3-chloro-2-fluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029574
4-[[(2-aminoquinolin-4-yl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 154039588

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77026847) is 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1ccc(CNc2cccc(Br)c2)cc1.
What is the InChIKey of 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is OYAAYTQHAPIBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O/c15-12-2-1-3-13(8-12)17-9-10-4-6-11(7-5-10)14(16)18-19/h1-8,17,19H,9H2,(H2,16,18).
What are the key properties of 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide?
4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 320.19 g/mol, XLogP of 3.16, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromoanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77026847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).