2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide

C14H23N3O — CID 76938948

IUPAC2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCCC(C)N(CC)c1cc(C)ccc1C(N)=NO
InChIInChI=1S/C14H23N3O/c1-5-11(4)17(6-2)13-9-10(3)7-8-12(13)14(15)16-18/h7-9,11,18H,5-6H2,1-4H3,(H2,15,16)
InChIKeyVWIXTMQMCMHXBS-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.71
Rot. Bonds5

About 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide

2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide (PubChem CID 76938948) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
PubChem CID76938948
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
SMILESCCC(C)N(CC)c1cc(C)ccc1C(N)=NO
InChIInChI=1S/C14H23N3O/c1-5-11(4)17(6-2)13-9-10(3)7-8-12(13)14(15)16-18/h7-9,11,18H,5-6H2,1-4H3,(H2,15,16)
InChIKeyVWIXTMQMCMHXBS-UHFFFAOYSA-N
XLogP2.71
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.71
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

2-(diethylamino)-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938914
N'-hydroxy-4-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 76938828
5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892396
2-[butan-2-yl(ethyl)amino]-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 76916149
4-chloro-2-[1-(dimethylamino)propan-2-yl-ethylamino]-N'-hydroxybenzenecarboximidamide
CID 103189143
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
2-[ethyl(1-methoxypropan-2-yl)amino]-N'-hydroxy-4-methoxybenzenecarboximidamide
CID 81302918
2-[butan-2-yl(butyl)amino]-4-chloro-N'-hydroxybenzenecarboximidamide
CID 76997753
2-[benzyl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76939093
N'-hydroxy-2-[2-hydroxyethyl(propyl)amino]-4-methylbenzenecarboximidamide
CID 76938893
2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 43265830
N'-hydroxy-5-methyl-2-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 107929771

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide?
The IUPAC name of 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide (CID 76938948) is 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide?
The canonical SMILES for 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide is CCC(C)N(CC)c1cc(C)ccc1C(N)=NO.
What is the InChIKey of 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide?
The InChIKey is VWIXTMQMCMHXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-5-11(4)17(6-2)13-9-10(3)7-8-12(13)14(15)16-18/h7-9,11,18H,5-6H2,1-4H3,(H2,15,16).
What are the key properties of 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide?
2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide has a molecular weight of 249.36 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide is sourced from PubChem (CID 76938948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).