4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide

C12H18FN3O — CID 81365911

IUPAC4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
SMILESC[C@@H](NCCC/C(N)=N/O)c1cccc(F)c1
InChIInChI=1S/C12H18FN3O/c1-9(10-4-2-5-11(13)8-10)15-7-3-6-12(14)16-17/h2,4-5,8-9,15,17H,3,6-7H2,1H3,(H2,14,16)/t9-/m1/s1
InChIKeyNDIZAIPVSXDSET-SECBINFHSA-N
MW239.29 g/mol
LogP2.00
Rot. Bonds6

About 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide

4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide (PubChem CID 81365911) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
PubChem CID81365911
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
SMILESC[C@@H](NCCC/C(N)=N/O)c1cccc(F)c1
InChIInChI=1S/C12H18FN3O/c1-9(10-4-2-5-11(13)8-10)15-7-3-6-12(14)16-17/h2,4-5,8-9,15,17H,3,6-7H2,1H3,(H2,14,16)/t9-/m1/s1
InChIKeyNDIZAIPVSXDSET-SECBINFHSA-N
XLogP2.00
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.00
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

3-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxypropanimidamide
CID 81366931
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butanoic acid
CID 81365721
N-[(1R)-1-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83155543
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
CID 81354649
N-[1-(3-fluorophenyl)ethyl]octan-1-amine
CID 43085696
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfinic acid
CID 143236265
3-[1-(3-fluorophenyl)ethylamino]propane-1-sulfonic acid
CID 58691957
(2S)-4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]butan-2-ol
CID 96787699
3-[1-(3-fluorophenyl)ethylamino]-N'-hydroxypentanimidamide
CID 77032783
N-[1-(3-fluorophenyl)ethyl]hex-5-yn-1-amine
CID 115693973
(2R)-1-[[(1R)-1-(3-fluorophenyl)ethyl]amino]propan-2-ol
CID 93081927
5-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypentanimidamide
CID 81378812

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide (CID 81365911) is 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide is C[C@@H](NCCC/C(N)=N/O)c1cccc(F)c1.
What is the InChIKey of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide?
The InChIKey is NDIZAIPVSXDSET-SECBINFHSA-N. The full InChI is InChI=1S/C12H18FN3O/c1-9(10-4-2-5-11(13)8-10)15-7-3-6-12(14)16-17/h2,4-5,8-9,15,17H,3,6-7H2,1H3,(H2,14,16)/t9-/m1/s1.
What are the key properties of 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide?
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide has a molecular weight of 239.29 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 81365911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).