3-amino-4-(3-methylbut-2-enylamino)benzamide

C12H17N3O — CID 106182418

IUPAC3-amino-4-(3-methylbut-2-enylamino)benzamide
SMILESCC(C)=CCNc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H17N3O/c1-8(2)5-6-15-11-4-3-9(12(14)16)7-10(11)13/h3-5,7,15H,6,13H2,1-2H3,(H2,14,16)
InChIKeyCTMUELXFXWCSEH-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.75
Rot. Bonds4

About 3-amino-4-(3-methylbut-2-enylamino)benzamide

3-amino-4-(3-methylbut-2-enylamino)benzamide (PubChem CID 106182418) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-amino-4-(3-methylbut-2-enylamino)benzamide.

Molecular Properties

Compound Name3-amino-4-(3-methylbut-2-enylamino)benzamide
PubChem CID106182418
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-amino-4-(3-methylbut-2-enylamino)benzamide
SMILESCC(C)=CCNc1ccc(C(N)=O)cc1N
InChIInChI=1S/C12H17N3O/c1-8(2)5-6-15-11-4-3-9(12(14)16)7-10(11)13/h3-5,7,15H,6,13H2,1-2H3,(H2,14,16)
InChIKeyCTMUELXFXWCSEH-UHFFFAOYSA-N
XLogP1.75
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-ethyl-4-(3-methylbut-2-enylamino)benzamide
CID 114155053
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-(3-methylbut-2-enylsulfamoyl)benzamide
CID 106180456
4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
4-fluoro-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182061
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
3-amino-4-[[2-(dimethylamino)-2-oxoethyl]amino]benzamide
CID 43448478
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205
3-amino-4-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]benzamide
CID 106141828
3-amino-4-(3-ethylpentan-3-ylamino)benzamide
CID 65039779

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3-methylbut-2-enylamino)benzamide?
The IUPAC name of 3-amino-4-(3-methylbut-2-enylamino)benzamide (CID 106182418) is 3-amino-4-(3-methylbut-2-enylamino)benzamide.
What is the SMILES notation for 3-amino-4-(3-methylbut-2-enylamino)benzamide?
The canonical SMILES for 3-amino-4-(3-methylbut-2-enylamino)benzamide is CC(C)=CCNc1ccc(C(N)=O)cc1N.
What is the InChIKey of 3-amino-4-(3-methylbut-2-enylamino)benzamide?
The InChIKey is CTMUELXFXWCSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-8(2)5-6-15-11-4-3-9(12(14)16)7-10(11)13/h3-5,7,15H,6,13H2,1-2H3,(H2,14,16).
What are the key properties of 3-amino-4-(3-methylbut-2-enylamino)benzamide?
3-amino-4-(3-methylbut-2-enylamino)benzamide has a molecular weight of 219.29 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3-methylbut-2-enylamino)benzamide is sourced from PubChem (CID 106182418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).