N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide

C16H27N3O — CID 114482556

IUPACN'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN(CC(C)C)C(C)C
InChIInChI=1S/C16H27N3O/c1-11(2)9-19(12(3)4)10-15-7-6-14(8-13(15)5)16(17)18-20/h6-8,11-12,20H,9-10H2,1-5H3,(H2,17,18)
InChIKeyOBXNNJXTOMZMFD-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.96
Rot. Bonds6

About N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide

N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 114482556) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID114482556
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC NameN'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide
SMILESCc1cc(/C(N)=N/O)ccc1CN(CC(C)C)C(C)C
InChIInChI=1S/C16H27N3O/c1-11(2)9-19(12(3)4)10-15-7-6-14(8-13(15)5)16(17)18-20/h6-8,11-12,20H,9-10H2,1-5H3,(H2,17,18)
InChIKeyOBXNNJXTOMZMFD-UHFFFAOYSA-N
XLogP2.96
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.96
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-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarbothioamide
CID 114481857
N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482548
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482555
4-[[ethyl(2-ethylbutyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482527
N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 54934017
N'-hydroxy-3-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482615
N'-hydroxy-3-methyl-4-(4-methylpentoxymethyl)benzenecarboximidamide
CID 114483258
N'-hydroxy-3-methyl-4-(4-methylpentan-2-yloxymethyl)benzenecarboximidamide
CID 114483234
4-[[3-(dimethylamino)propyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482608
4-[[cyclopentyl(methyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482466
N'-hydroxy-4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482519
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482544

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide (CID 114482556) is N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide is Cc1cc(/C(N)=N/O)ccc1CN(CC(C)C)C(C)C.
What is the InChIKey of N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is OBXNNJXTOMZMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-11(2)9-19(12(3)4)10-15-7-6-14(8-13(15)5)16(17)18-20/h6-8,11-12,20H,9-10H2,1-5H3,(H2,17,18).
What are the key properties of N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide?
N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 277.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-4-[[2-methylpropyl(propan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 114482556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).