5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide

C15H24BrN3O — CID 81376418

IUPAC5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESC[C@H](NCCCC(C)(C)/C(N)=N/O)c1cccc(Br)c1
InChIInChI=1S/C15H24BrN3O/c1-11(12-6-4-7-13(16)10-12)18-9-5-8-15(2,3)14(17)19-20/h4,6-7,10-11,18,20H,5,8-9H2,1-3H3,(H2,17,19)/t11-/m0/s1
InChIKeyDUXYLIQNRBMHET-NSHDSACASA-N
MW342.28 g/mol
LogP3.65
Rot. Bonds7

About 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide

5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide (PubChem CID 81376418) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide.

Molecular Properties

Compound Name5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
PubChem CID81376418
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
SMILESC[C@H](NCCCC(C)(C)/C(N)=N/O)c1cccc(Br)c1
InChIInChI=1S/C15H24BrN3O/c1-11(12-6-4-7-13(16)10-12)18-9-5-8-15(2,3)14(17)19-20/h4,6-7,10-11,18,20H,5,8-9H2,1-3H3,(H2,17,19)/t11-/m0/s1
InChIKeyDUXYLIQNRBMHET-NSHDSACASA-N
XLogP3.65
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.65
H-Bond Donors ≤ 53
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

4-[1-(3-bromophenyl)ethylamino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062034
N'-hydroxy-2,2-dimethyl-5-[[(1R)-1-(3-methylphenyl)ethyl]amino]pentanimidamide
CID 81360398
N'-hydroxy-5-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylpentanimidamide
CID 81353793
N'-hydroxy-2,2-dimethyl-6-[[(1S)-1-(3-methylphenyl)ethyl]amino]hexanimidamide
CID 106711462
5-[1-(4-fluorophenyl)ethylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063738
N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
N'-hydroxy-2,2-dimethyl-6-[1-(4-methylphenyl)ethylamino]hexanimidamide
CID 106711270
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
5-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 81378246
N'-hydroxy-2,2-dimethyl-4-(3-propan-2-ylanilino)butanimidamide
CID 77061838
6-[1-(furan-2-yl)ethylamino]-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711078
N'-hydroxy-2,2-dimethyl-6-[[(1S)-1-thiophen-2-ylethyl]amino]hexanimidamide
CID 106711482

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide?
The IUPAC name of 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide (CID 81376418) is 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide.
What is the SMILES notation for 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide?
The canonical SMILES for 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide is C[C@H](NCCCC(C)(C)/C(N)=N/O)c1cccc(Br)c1.
What is the InChIKey of 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide?
The InChIKey is DUXYLIQNRBMHET-NSHDSACASA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-11(12-6-4-7-13(16)10-12)18-9-5-8-15(2,3)14(17)19-20/h4,6-7,10-11,18,20H,5,8-9H2,1-3H3,(H2,17,19)/t11-/m0/s1.
What are the key properties of 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide?
5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide has a molecular weight of 342.28 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(3-bromophenyl)ethyl]amino]-N'-hydroxy-2,2-dimethylpentanimidamide is sourced from PubChem (CID 81376418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).