N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide

C12H19N3O2 — CID 114230242

IUPACN'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
SMILESCc1cc(N(C)CCCO)ccc1/C(N)=N/O
InChIInChI=1S/C12H19N3O2/c1-9-8-10(15(2)6-3-7-16)4-5-11(9)12(13)14-17/h4-5,8,16-17H,3,6-7H2,1-2H3,(H2,13,14)
InChIKeyHUCNRIKTUHGUJR-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.91
Rot. Bonds5

About N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide

N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide (PubChem CID 114230242) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
PubChem CID114230242
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
SMILESCc1cc(N(C)CCCO)ccc1/C(N)=N/O
InChIInChI=1S/C12H19N3O2/c1-9-8-10(15(2)6-3-7-16)4-5-11(9)12(13)14-17/h4-5,8,16-17H,3,6-7H2,1-2H3,(H2,13,14)
InChIKeyHUCNRIKTUHGUJR-UHFFFAOYSA-N
XLogP0.91
TPSA82.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.91
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

2-chloro-N'-hydroxy-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200030
2-chloro-N'-hydroxy-4-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 76981406
N'-hydroxy-2-methyl-4-(N-methylanilino)benzenecarboximidamide
CID 81277641
4-[(3-fluorophenyl)methyl-methylamino]-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81274312
N'-hydroxy-2-methyl-4-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzenecarboximidamide
CID 81273309
N'-hydroxy-2-methyl-4-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenecarboximidamide
CID 81277355
3-(3-bromo-N,4-dimethylanilino)propan-1-ol
CID 82120880
3-chloro-N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]benzenecarboximidamide
CID 114230237
5-[N,3-dimethyl-4-(methylaminomethyl)anilino]pentan-1-ol
CID 107201156
3-(3,4-difluoro-N-methylanilino)propan-1-ol
CID 110903439
3-(3,4-dichloro-N-methylanilino)propan-1-ol
CID 82116339
N'-hydroxy-2-methyl-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 81277874

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide (CID 114230242) is N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide is Cc1cc(N(C)CCCO)ccc1/C(N)=N/O.
What is the InChIKey of N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide?
The InChIKey is HUCNRIKTUHGUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9-8-10(15(2)6-3-7-16)4-5-11(9)12(13)14-17/h4-5,8,16-17H,3,6-7H2,1-2H3,(H2,13,14).
What are the key properties of N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide?
N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide has a molecular weight of 237.30 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[3-hydroxypropyl(methyl)amino]-2-methylbenzenecarboximidamide is sourced from PubChem (CID 114230242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).