4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide

C14H22BrN3O — CID 77062969

IUPAC4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCN(CCC(C)(C)C(N)=NO)Cc1ccccc1Br
InChIInChI=1S/C14H22BrN3O/c1-14(2,13(16)17-19)8-9-18(3)10-11-6-4-5-7-12(11)15/h4-7,19H,8-10H2,1-3H3,(H2,16,17)
InChIKeyGZXWOLXEJWEKNL-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.04
Rot. Bonds6

About 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide

4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062969) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062969
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCN(CCC(C)(C)C(N)=NO)Cc1ccccc1Br
InChIInChI=1S/C14H22BrN3O/c1-14(2,13(16)17-19)8-9-18(3)10-11-6-4-5-7-12(11)15/h4-7,19H,8-10H2,1-3H3,(H2,16,17)
InChIKeyGZXWOLXEJWEKNL-UHFFFAOYSA-N
XLogP3.04
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
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

N'-hydroxy-2,2-dimethyl-4-[methyl(2-phenylethyl)amino]butanimidamide
CID 77070479
N-[(2-bromophenyl)methyl]-2-ethyl-2-(N'-hydroxycarbamimidoyl)-N-methylbutanamide
CID 76921020
N-[(2-bromophenyl)methyl]-N-methylpropan-1-amine
CID 60776921
4-[2,2-dimethylpropyl(methyl)amino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062294
4-(2-bromophenoxy)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062701
tert-butyl N-[2-[(2-bromophenyl)methyl-methylamino]ethyl]-N-methylcarbamate
CID 162438476
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
1-[(2-bromophenyl)methyl]-1-methylurea
CID 60703114
N'-[(2-bromophenyl)methyl]-N'-methylhexane-1,6-diamine
CID 61420007
N'-[(2-bromophenyl)methyl]-N,N'-dimethylpropane-1,3-diamine
CID 61420148
N'-hydroxy-2,2-dimethyl-5-(N-methylanilino)pentanimidamide
CID 77063059
5-[(2-bromophenyl)methyl-methylamino]pentan-2-one
CID 62035947

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062969) is 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide is CN(CCC(C)(C)C(N)=NO)Cc1ccccc1Br.
What is the InChIKey of 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is GZXWOLXEJWEKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-14(2,13(16)17-19)8-9-18(3)10-11-6-4-5-7-12(11)15/h4-7,19H,8-10H2,1-3H3,(H2,16,17).
What are the key properties of 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 328.25 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).