2,4-diamino-N-methyl-N-pentan-3-ylbenzamide

C13H21N3O — CID 61093478

IUPAC2,4-diamino-N-methyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(C)C(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H21N3O/c1-4-10(5-2)16(3)13(17)11-7-6-9(14)8-12(11)15/h6-8,10H,4-5,14-15H2,1-3H3
InChIKeyVREDDTVEEIWPKN-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.11
Rot. Bonds4

About 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide

2,4-diamino-N-methyl-N-pentan-3-ylbenzamide (PubChem CID 61093478) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide.

Molecular Properties

Compound Name2,4-diamino-N-methyl-N-pentan-3-ylbenzamide
PubChem CID61093478
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2,4-diamino-N-methyl-N-pentan-3-ylbenzamide
SMILESCCC(CC)N(C)C(=O)c1ccc(N)cc1N
InChIInChI=1S/C13H21N3O/c1-4-10(5-2)16(3)13(17)11-7-6-9(14)8-12(11)15/h6-8,10H,4-5,14-15H2,1-3H3
InChIKeyVREDDTVEEIWPKN-UHFFFAOYSA-N
XLogP2.11
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-butan-2-yl-2-chloro-N-methylbenzamide;hydrochloride
CID 119737738
2,5-dihydroxy-N-methyl-N-pentan-3-ylbenzamide
CID 107722395
3-amino-N,4-dimethyl-N-pentan-3-ylbenzamide
CID 43570555
2-[(4-amino-2-fluorobenzoyl)-methylamino]butanoic acid
CID 103871049
2,4-diamino-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 106913866
4-amino-2-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663498
2-(3-aminophenyl)-N-methyl-N-pentan-3-ylpropanamide
CID 106590925
2-bromo-N-methyl-N-pentan-3-ylbenzamide
CID 43571450
2,4-diamino-N-[(4-chlorophenyl)methyl]-N-methylbenzamide
CID 61118647
2,4-diamino-N-methyl-N-(2-phenylethyl)benzamide
CID 61107981
2,4-diamino-N-ethyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61093678
2,4-diamino-N-(cyclopentylmethyl)-N-methylbenzamide
CID 63632253

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide?
The IUPAC name of 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide (CID 61093478) is 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide.
What is the SMILES notation for 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide?
The canonical SMILES for 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide is CCC(CC)N(C)C(=O)c1ccc(N)cc1N.
What is the InChIKey of 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide?
The InChIKey is VREDDTVEEIWPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-4-10(5-2)16(3)13(17)11-7-6-9(14)8-12(11)15/h6-8,10H,4-5,14-15H2,1-3H3.
What are the key properties of 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide?
2,4-diamino-N-methyl-N-pentan-3-ylbenzamide has a molecular weight of 235.33 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-N-methyl-N-pentan-3-ylbenzamide is sourced from PubChem (CID 61093478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).