4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide

C13H20BrN3O2 — CID 114903982

IUPAC4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
SMILESCC(C)N(CCCO)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C13H20BrN3O2/c1-9(2)17(6-3-7-18)12-8-10(14)4-5-11(12)13(15)16-19/h4-5,8-9,18-19H,3,6-7H2,1-2H3,(H2,15,16)
InChIKeyVUDYEQAJFWHSSP-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.14
Rot. Bonds6

About 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide

4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide (PubChem CID 114903982) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
PubChem CID114903982
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
SMILESCC(C)N(CCCO)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C13H20BrN3O2/c1-9(2)17(6-3-7-18)12-8-10(14)4-5-11(12)13(15)16-19/h4-5,8-9,18-19H,3,6-7H2,1-2H3,(H2,15,16)
InChIKeyVUDYEQAJFWHSSP-UHFFFAOYSA-N
XLogP2.14
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 114903984
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388
4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114903971
4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 114903945
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
3-[5-bromo-N-propan-2-yl-2-(trifluoromethyl)anilino]propan-1-ol
CID 107289791
N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]-5-nitrobenzenecarboximidamide
CID 76935068
4-bromo-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 114904511
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892396
3-[5-bromo-2-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 63070706

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide (CID 114903982) is 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide is CC(C)N(CCCO)c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
The InChIKey is VUDYEQAJFWHSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9(2)17(6-3-7-18)12-8-10(14)4-5-11(12)13(15)16-19/h4-5,8-9,18-19H,3,6-7H2,1-2H3,(H2,15,16).
What are the key properties of 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide has a molecular weight of 330.23 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide is sourced from PubChem (CID 114903982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).