4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide

C14H22BrN3O — CID 77062034

IUPAC4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(NCCC(C)(C)C(N)=NO)c1cccc(Br)c1
InChIInChI=1S/C14H22BrN3O/c1-10(11-5-4-6-12(15)9-11)17-8-7-14(2,3)13(16)18-19/h4-6,9-10,17,19H,7-8H2,1-3H3,(H2,16,18)
InChIKeyYEUSFXRTYSUUQA-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.26
Rot. Bonds6

About 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide

4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062034) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062034
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC Name4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCC(NCCC(C)(C)C(N)=NO)c1cccc(Br)c1
InChIInChI=1S/C14H22BrN3O/c1-10(11-5-4-6-12(15)9-11)17-8-7-14(2,3)13(16)18-19/h4-6,9-10,17,19H,7-8H2,1-3H3,(H2,16,18)
InChIKeyYEUSFXRTYSUUQA-UHFFFAOYSA-N
XLogP3.26
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.26
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

5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81376418
N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide
CID 81360398
N'-hydroxy-2,2-dimethyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanimidamide
CID 106711462
N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide
CID 81353793
5-[1-(4-chlorophenyl)ethylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064106
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
5-[1-(4-fluorophenyl)ethylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063738
N'-hydroxy-2,2-dimethyl-6-[1-(4-methylphenyl)ethylamino]hexanimidamide
CID 106711270
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
(2S)-4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butan-2-ol
CID 96784164
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062034) is 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide is CC(NCCC(C)(C)C(N)=NO)c1cccc(Br)c1.
What is the InChIKey of 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is YEUSFXRTYSUUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-10(11-5-4-6-12(15)9-11)17-8-7-14(2,3)13(16)18-19/h4-6,9-10,17,19H,7-8H2,1-3H3,(H2,16,18).
What are the key properties of 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide?
4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 328.25 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).