N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide

C9H12BrN3O — CID 160744108

IUPACN-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide
SMILES[H]/N=C(/c1ccc(Br)cc1)N(N)CCO
InChIInChI=1S/C9H12BrN3O/c10-8-3-1-7(2-4-8)9(11)13(12)5-6-14/h1-4,11,14H,5-6,12H2/b11-9-
InChIKeyXGWDFURILDURGX-LUAWRHEFSA-N
MW258.12 g/mol
LogP0.94
Rot. Bonds3

About N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide

N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide (PubChem CID 160744108) has the molecular formula C9H12BrN3O and a molecular weight of 258.12 g/mol. Its IUPAC name is N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide
PubChem CID160744108
Molecular FormulaC9H12BrN3O
Molecular Weight258.12 g/mol
Exact Mass257.02
IUPAC NameN-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide
SMILES[H]/N=C(/c1ccc(Br)cc1)N(N)CCO
InChIInChI=1S/C9H12BrN3O/c10-8-3-1-7(2-4-8)9(11)13(12)5-6-14/h1-4,11,14H,5-6,12H2/b11-9-
InChIKeyXGWDFURILDURGX-LUAWRHEFSA-N
XLogP0.94
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Bromophenyl)-4,6-dimethyl-5,6-dihydro-4H-[1,2,4,5]oxatriazine
CID 551556
4-bromo-N'-(2-hydroxyethylamino)benzenecarboximidamide
CID 58371973
(4-Bromophenyl)-morpholin-4-ylmethanimine
CID 62049572
4-bromo-N'-(2-hydroxyethylamino)benzenecarboximidamide;hydrochloride
CID 67343564
4-bromo-N'-(2-hydroxyethylamino)benzenecarboximidamide
CID 67343565
N-amino-4-bromo-N-methylbenzenecarboximidamide;hydrochloride
CID 68638952
N-amino-4-bromo-N-methylbenzenecarboximidamide
CID 68638953
4-bromo-N'-(2-hydroxyethylamino)benzenecarboximidamide;hydrochloride
CID 87364003
N-amino-N-benzyl-2-hydroxyethanimidamide
CID 154939720
N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide;hydrochloride
CID 160744107
4-bromo-N,N-diethylbenzenecarboximidamide
CID 63179467
4-bromo-N'-(2-hydroxyethyl)benzenecarboximidamide
CID 85472997

Frequently Asked Questions

What is the IUPAC name of N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide?
The IUPAC name of N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide (CID 160744108) is N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide.
What is the SMILES notation for N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide?
The canonical SMILES for N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide is [H]/N=C(/c1ccc(Br)cc1)N(N)CCO.
What is the InChIKey of N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide?
The InChIKey is XGWDFURILDURGX-LUAWRHEFSA-N. The full InChI is InChI=1S/C9H12BrN3O/c10-8-3-1-7(2-4-8)9(11)13(12)5-6-14/h1-4,11,14H,5-6,12H2/b11-9-.
What are the key properties of N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide?
N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide has a molecular weight of 258.12 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-4-bromo-N-(2-hydroxyethyl)benzenecarboximidamide is sourced from PubChem (CID 160744108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).