3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide

C12H19N3O4 — CID 147585927

IUPAC3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cc(N)cc(N)c1)C(CO)(CO)CO
InChIInChI=1S/C12H19N3O4/c1-15(12(5-16,6-17)7-18)11(19)8-2-9(13)4-10(14)3-8/h2-4,16-18H,5-7,13-14H2,1H3
InChIKeyFXIGKZNHARNKTR-UHFFFAOYSA-N
MW269.30 g/mol
LogP-1.36
Rot. Bonds5

About 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide

3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide (PubChem CID 147585927) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide
PubChem CID147585927
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide
SMILESCN(C(=O)c1cc(N)cc(N)c1)C(CO)(CO)CO
InChIInChI=1S/C12H19N3O4/c1-15(12(5-16,6-17)7-18)11(19)8-2-9(13)4-10(14)3-8/h2-4,16-18H,5-7,13-14H2,1H3
InChIKeyFXIGKZNHARNKTR-UHFFFAOYSA-N
XLogP-1.36
TPSA133.04 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,5-diamino-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79384757
3,5-diamino-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63694073
3,5-diamino-N-methyl-N-propan-2-ylbenzamide
CID 61089982
3,5-diamino-N-[2-(dimethylamino)-2-oxoethyl]-N-methylbenzamide
CID 61094798
3-amino-5-bromo-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104550883
3,5-diamino-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)benzamide
CID 61116865
3,5-diamino-N-benzyl-N-methylbenzamide
CID 61092300
3,5-diamino-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112656301
3,5-diamino-N-methyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 61115445
3,5-diaminobenzoic acid;hydrochloride
CID 43835047
3-amino-5-cyclopropyl-N-(hydroxymethyl)-N-methylbenzamide
CID 126681616
3,5-diamino-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 106139483

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide?
The IUPAC name of 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide (CID 147585927) is 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide.
What is the SMILES notation for 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide?
The canonical SMILES for 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide is CN(C(=O)c1cc(N)cc(N)c1)C(CO)(CO)CO.
What is the InChIKey of 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide?
The InChIKey is FXIGKZNHARNKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-15(12(5-16,6-17)7-18)11(19)8-2-9(13)4-10(14)3-8/h2-4,16-18H,5-7,13-14H2,1H3.
What are the key properties of 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide?
3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide has a molecular weight of 269.30 g/mol, XLogP of -1.36, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-N-methylbenzamide is sourced from PubChem (CID 147585927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).