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

C12H18ClN3O — CID 81354649

IUPAC4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
SMILESC[C@@H](NCCC/C(N)=N/O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN3O/c1-9(10-4-6-11(13)7-5-10)15-8-2-3-12(14)16-17/h4-7,9,15,17H,2-3,8H2,1H3,(H2,14,16)/t9-/m1/s1
InChIKeyLXCAAIQQJORJFH-SECBINFHSA-N
MW255.75 g/mol
LogP2.52
Rot. Bonds6

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

4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide (PubChem CID 81354649) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
PubChem CID81354649
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
SMILESC[C@@H](NCCC/C(N)=N/O)c1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN3O/c1-9(10-4-6-11(13)7-5-10)15-8-2-3-12(14)16-17/h4-7,9,15,17H,2-3,8H2,1H3,(H2,14,16)/t9-/m1/s1
InChIKeyLXCAAIQQJORJFH-SECBINFHSA-N
XLogP2.52
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.52
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-[1-(4-chlorophenyl)ethylamino]-N'-hydroxypropanimidamide
CID 77031281
5-[1-(4-chlorophenyl)ethylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77064106
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide
CID 77032296
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propan-1-ol
CID 28714593
4-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-N'-hydroxybutanimidamide
CID 81365911
methyl 4-[[(1S)-1-(4-chlorophenyl)ethyl]amino]butanoate
CID 81355093
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996
5-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypentanimidamide
CID 81378812
3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]propanoic acid
CID 81352269
4-[1-(3,4-dichlorophenyl)ethylamino]butanamide
CID 60865196
N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide?
The IUPAC name of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide (CID 81354649) is 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide is C[C@@H](NCCC/C(N)=N/O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide?
The InChIKey is LXCAAIQQJORJFH-SECBINFHSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-9(10-4-6-11(13)7-5-10)15-8-2-3-12(14)16-17/h4-7,9,15,17H,2-3,8H2,1H3,(H2,14,16)/t9-/m1/s1.
What are the key properties of 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide?
4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide has a molecular weight of 255.75 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 81354649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).