3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

C17H29N3O — CID 76910333

IUPAC3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(Cc1ccc(C(C)(C)C)cc1)CC(C)C(N)=NO
InChIInChI=1S/C17H29N3O/c1-6-20(11-13(2)16(18)19-21)12-14-7-9-15(10-8-14)17(3,4)5/h7-10,13,21H,6,11-12H2,1-5H3,(H2,18,19)
InChIKeyAKOINBQKXRLFHZ-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.19
Rot. Bonds6

About 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide

3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (PubChem CID 76910333) has the molecular formula C17H29N3O and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
PubChem CID76910333
Molecular FormulaC17H29N3O
Molecular Weight291.44 g/mol
Exact Mass291.23
IUPAC Name3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
SMILESCCN(Cc1ccc(C(C)(C)C)cc1)CC(C)C(N)=NO
InChIInChI=1S/C17H29N3O/c1-6-20(11-13(2)16(18)19-21)12-14-7-9-15(10-8-14)17(3,4)5/h7-10,13,21H,6,11-12H2,1-5H3,(H2,18,19)
InChIKeyAKOINBQKXRLFHZ-UHFFFAOYSA-N
XLogP3.19
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.19
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

3-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910383
3-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910346
3-[3,3-dimethylbutyl(ethyl)amino]-N'-hydroxy-2-methylpropanimidamide
CID 76910360
3-[(4-bromothiophen-2-yl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76919064
3-[(2-chloro-3-fluorophenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 112652360
3-[3-(diethylamino)propyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 102993668
N-benzyl-N-[(4-tert-butylphenyl)methyl]ethanamine
CID 58802076
3-[(5-bromo-2-methoxyphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide
CID 76910382
N'-hydroxy-3-[(4-iodophenyl)methyl-methylamino]-2-methylpropanimidamide
CID 77070215
3-[ethyl-[(1-methylindazol-3-yl)methyl]amino]-N'-hydroxy-2-methylpropanimidamide
CID 77124987
3-[(4-tert-butylphenyl)methyl-methylamino]-2-methylpropanethioamide
CID 54992271
N'-hydroxy-2-methyl-3-[methyl-[[4-(trifluoromethoxy)phenyl]methyl]amino]propanimidamide
CID 76910796

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide (CID 76910333) is 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is CCN(Cc1ccc(C(C)(C)C)cc1)CC(C)C(N)=NO.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
The InChIKey is AKOINBQKXRLFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O/c1-6-20(11-13(2)16(18)19-21)12-14-7-9-15(10-8-14)17(3,4)5/h7-10,13,21H,6,11-12H2,1-5H3,(H2,18,19).
What are the key properties of 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide?
3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide has a molecular weight of 291.44 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl-ethylamino]-N'-hydroxy-2-methylpropanimidamide is sourced from PubChem (CID 76910333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).