2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide

C16H17BrN2O2 — CID 107278992

IUPAC2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCCCc2ccccc2)cc1Br
InChIInChI=1S/C16H17BrN2O2/c17-15-11-13(8-9-14(15)16(18)19-20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,20H,4,7,10H2,(H2,18,19)
InChIKeyXGLQPHAPPNCAMM-UHFFFAOYSA-N
MW349.23 g/mol
LogP3.56
Rot. Bonds6

About 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide

2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide (PubChem CID 107278992) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide
PubChem CID107278992
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide
SMILESN/C(=N/O)c1ccc(OCCCc2ccccc2)cc1Br
InChIInChI=1S/C16H17BrN2O2/c17-15-11-13(8-9-14(15)16(18)19-20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,20H,4,7,10H2,(H2,18,19)
InChIKeyXGLQPHAPPNCAMM-UHFFFAOYSA-N
XLogP3.56
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-bromo-N'-hydroxy-4-(2-hydroxyethoxy)benzenecarboximidamide
CID 107278941
2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide
CID 107278949
2-bromo-N'-hydroxy-4-[(3-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107278882
2-bromo-4-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 107279022
2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide
CID 107278998
2-bromo-4-(cyclopropylmethoxy)-N'-hydroxybenzenecarboximidamide
CID 107278940
N'-hydroxy-2-methyl-4-phenylmethoxybenzenecarboximidamide
CID 81278044
2-(3-phenylpropoxy)naphthalene
CID 13432986
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
2-bromo-N'-hydroxy-4-(1-methoxypropan-2-yloxy)benzenecarboximidamide
CID 107279012
2-bromo-4-(3,5-difluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 107279000
2-bromo-4-(3-fluoro-4-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 107279072

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide (CID 107278992) is 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide is N/C(=N/O)c1ccc(OCCCc2ccccc2)cc1Br.
What is the InChIKey of 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide?
The InChIKey is XGLQPHAPPNCAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-15-11-13(8-9-14(15)16(18)19-20)21-10-4-7-12-5-2-1-3-6-12/h1-3,5-6,8-9,11,20H,4,7,10H2,(H2,18,19).
What are the key properties of 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide?
2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide has a molecular weight of 349.23 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide is sourced from PubChem (CID 107278992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).