N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide

C16H27N3O2 — CID 77062218

IUPACN'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide
SMILESCc1ccc(OCC(C)NCCC(C)(C)C(N)=NO)cc1
InChIInChI=1S/C16H27N3O2/c1-12-5-7-14(8-6-12)21-11-13(2)18-10-9-16(3,4)15(17)19-20/h5-8,13,18,20H,9-11H2,1-4H3,(H2,17,19)
InChIKeyLLSGBEYDQYBDRJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.51
Rot. Bonds8

About N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide

N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide (PubChem CID 77062218) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide
PubChem CID77062218
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC NameN'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide
SMILESCc1ccc(OCC(C)NCCC(C)(C)C(N)=NO)cc1
InChIInChI=1S/C16H27N3O2/c1-12-5-7-14(8-6-12)21-11-13(2)18-10-9-16(3,4)15(17)19-20/h5-8,13,18,20H,9-11H2,1-4H3,(H2,17,19)
InChIKeyLLSGBEYDQYBDRJ-UHFFFAOYSA-N
XLogP2.51
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-hydroxy-2-methyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanimidamide
CID 77031375
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
N'-hydroxy-2,2-dimethyl-6-[1-(4-methylphenyl)ethylamino]hexanimidamide
CID 106711270
6-[1-(4-methylphenoxy)propan-2-ylamino]hexan-1-ol
CID 107703257
2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid
CID 79623844
N',N'-dimethyl-N-[1-(4-methylphenoxy)propan-2-yl]propane-1,3-diamine
CID 114525099
ethyl 3-[1-(4-methylphenoxy)propan-2-ylamino]propanoate
CID 61168707
2-ethyl-1-[1-(4-methylphenoxy)propan-2-yl]guanidine
CID 55064194
N'-hydroxy-5-(4-methoxyphenoxy)-2,2-dimethylpentanimidamide
CID 77063242
3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]pentan-3-ol
CID 114492877
5-(3,4-dimethylphenoxy)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063405
N-(2-ethylsulfonylethyl)-1-(4-methylphenoxy)propan-2-amine
CID 61168340

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide?
The IUPAC name of N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide (CID 77062218) is N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide.
What is the SMILES notation for N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide?
The canonical SMILES for N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide is Cc1ccc(OCC(C)NCCC(C)(C)C(N)=NO)cc1.
What is the InChIKey of N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide?
The InChIKey is LLSGBEYDQYBDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-12-5-7-14(8-6-12)21-11-13(2)18-10-9-16(3,4)15(17)19-20/h5-8,13,18,20H,9-11H2,1-4H3,(H2,17,19).
What are the key properties of N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide?
N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide has a molecular weight of 293.41 g/mol, XLogP of 2.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2,2-dimethyl-4-[1-(4-methylphenoxy)propan-2-ylamino]butanimidamide is sourced from PubChem (CID 77062218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).