3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide

C12H17N3O2 — CID 65193984

IUPAC3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide
SMILESCCC(CN)NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C12H17N3O2/c1-2-10(7-13)15-12(17)9-5-3-4-8(6-9)11(14)16/h3-6,10H,2,7,13H2,1H3,(H2,14,16)(H,15,17)
InChIKeyBPDOUYNOZJRGIF-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.25
Rot. Bonds5

About 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide

3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide (PubChem CID 65193984) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide
PubChem CID65193984
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide
SMILESCCC(CN)NC(=O)c1cccc(C(N)=O)c1
InChIInChI=1S/C12H17N3O2/c1-2-10(7-13)15-12(17)9-5-3-4-8(6-9)11(14)16/h3-6,10H,2,7,13H2,1H3,(H2,14,16)(H,15,17)
InChIKeyBPDOUYNOZJRGIF-UHFFFAOYSA-N
XLogP0.25
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-(1-aminohexan-2-yl)benzene-1,3-dicarboxamide;hydrochloride
CID 119667555
3-N-(1-amino-4-methylpentan-2-yl)benzene-1,3-dicarboxamide;hydrochloride
CID 119587745
3-N-(1-amino-3-methylbutan-2-yl)benzene-1,3-dicarboxamide
CID 65191392
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
3-N-[(2R)-3-methylbutan-2-yl]benzene-1,3-dicarboxamide
CID 30827773
N-(1-aminobutan-2-yl)-3-chloro-4-methylbenzamide
CID 65193516
3-N-(1-amino-4-methylpentan-2-yl)-1-N-propylbenzene-1,3-dicarboxamide
CID 119585729
3-N-(1-aminohexan-2-yl)-1-N-methylbenzene-1,3-dicarboxamide;hydrochloride
CID 119668834
methyl (2R)-2-[(3-carbamoylbenzoyl)amino]propanoate
CID 113257904
N-(1-aminobutan-2-yl)-1,3-dihydro-2-benzofuran-5-carboxamide
CID 63755903
N-(1-aminobutan-2-yl)-1H-indazole-6-carboxamide
CID 65193937
N-(1-aminobutan-2-yl)-4-propan-2-ylbenzamide
CID 63753720

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide (CID 65193984) is 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide is CCC(CN)NC(=O)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide?
The InChIKey is BPDOUYNOZJRGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-10(7-13)15-12(17)9-5-3-4-8(6-9)11(14)16/h3-6,10H,2,7,13H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide?
3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide has a molecular weight of 235.29 g/mol, XLogP of 0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-aminobutan-2-yl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 65193984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).