3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide

C15H25N3O2 — CID 83000517

IUPAC3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC(C)(O)CC(C)C)c(N)c1
InChIInChI=1S/C15H25N3O2/c1-10(2)8-15(3,20)9-18-13-6-5-11(7-12(13)16)14(19)17-4/h5-7,10,18,20H,8-9,16H2,1-4H3,(H,17,19)
InChIKeyQSIXXWGFBKURML-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.84
Rot. Bonds6

About 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide

3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide (PubChem CID 83000517) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide
PubChem CID83000517
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCC(C)(O)CC(C)C)c(N)c1
InChIInChI=1S/C15H25N3O2/c1-10(2)8-15(3,20)9-18-13-6-5-11(7-12(13)16)14(19)17-4/h5-7,10,18,20H,8-9,16H2,1-4H3,(H,17,19)
InChIKeyQSIXXWGFBKURML-UHFFFAOYSA-N
XLogP1.84
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-[(2-hydroxy-2,4-dimethylpentyl)amino]benzamide
CID 82990428
3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N,N-dimethylbenzamide
CID 82989662
3-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-N-methylbenzamide
CID 106141662
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428
3-amino-4-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-N-methylbenzamide
CID 82989320
3-amino-4-[(2-hydroxy-4,4-dimethylpentyl)amino]-N-methylbenzamide
CID 107150898
3-amino-4-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 66179269
3-amino-4-(2-cyclopropylethylamino)-N-methylbenzamide
CID 83000366
3-amino-4-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]-N-methylbenzamide
CID 82999869
4-amino-N-(2-hydroxy-2,4-dimethylpentyl)-3-methoxybenzamide
CID 104783057
3-amino-N-methyl-4-[[1-(methylamino)-1-oxopropan-2-yl]amino]benzamide
CID 82989269
3-amino-4-[[4-(hydroxymethyl)phenyl]methylamino]-N-methylbenzamide
CID 107231481

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide (CID 83000517) is 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide is CNC(=O)c1ccc(NCC(C)(O)CC(C)C)c(N)c1.
What is the InChIKey of 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide?
The InChIKey is QSIXXWGFBKURML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-10(2)8-15(3,20)9-18-13-6-5-11(7-12(13)16)14(19)17-4/h5-7,10,18,20H,8-9,16H2,1-4H3,(H,17,19).
What are the key properties of 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide?
3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide has a molecular weight of 279.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-hydroxy-2,4-dimethylpentyl)amino]-N-methylbenzamide is sourced from PubChem (CID 83000517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).