3-amino-2-(pentan-2-ylamino)benzamide

C12H19N3O — CID 112577695

IUPAC3-amino-2-(pentan-2-ylamino)benzamide
SMILESCCCC(C)Nc1c(N)cccc1C(N)=O
InChIInChI=1S/C12H19N3O/c1-3-5-8(2)15-11-9(12(14)16)6-4-7-10(11)13/h4,6-8,15H,3,5,13H2,1-2H3,(H2,14,16)
InChIKeyXPSMKGNHXPNFQS-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.97
Rot. Bonds5

About 3-amino-2-(pentan-2-ylamino)benzamide

3-amino-2-(pentan-2-ylamino)benzamide (PubChem CID 112577695) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-amino-2-(pentan-2-ylamino)benzamide.

Molecular Properties

Compound Name3-amino-2-(pentan-2-ylamino)benzamide
PubChem CID112577695
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name3-amino-2-(pentan-2-ylamino)benzamide
SMILESCCCC(C)Nc1c(N)cccc1C(N)=O
InChIInChI=1S/C12H19N3O/c1-3-5-8(2)15-11-9(12(14)16)6-4-7-10(11)13/h4,6-8,15H,3,5,13H2,1-2H3,(H2,14,16)
InChIKeyXPSMKGNHXPNFQS-UHFFFAOYSA-N
XLogP1.97
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(4-methylsulfinylbutan-2-ylamino)benzamide
CID 113493705
2-amino-3-(pentan-2-ylamino)benzamide
CID 115544249
ethyl 3-amino-2-(hexan-2-ylamino)benzoate
CID 112578770
2-amino-3-(pentan-2-ylamino)benzoic acid
CID 115544247
5-amino-2-(pentan-2-ylamino)benzamide
CID 61311530
3-amino-2-[1-(3-bromophenyl)ethylamino]benzamide
CID 115934504
4-(pentan-2-ylamino)benzamide
CID 43193030
3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzamide
CID 112578046
methyl 3-amino-2-(1-methylsulfinylpropan-2-ylamino)benzoate
CID 113486703
3-amino-2-[[2-(diethylamino)-2-oxoethyl]amino]benzamide
CID 113406427
2-[[(2R)-butan-2-yl]amino]-3-methylbenzene-1,4-dicarboxamide
CID 140538451
2-amino-5-(5-methylhexan-2-ylamino)benzamide
CID 63925139

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(pentan-2-ylamino)benzamide?
The IUPAC name of 3-amino-2-(pentan-2-ylamino)benzamide (CID 112577695) is 3-amino-2-(pentan-2-ylamino)benzamide.
What is the SMILES notation for 3-amino-2-(pentan-2-ylamino)benzamide?
The canonical SMILES for 3-amino-2-(pentan-2-ylamino)benzamide is CCCC(C)Nc1c(N)cccc1C(N)=O.
What is the InChIKey of 3-amino-2-(pentan-2-ylamino)benzamide?
The InChIKey is XPSMKGNHXPNFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-5-8(2)15-11-9(12(14)16)6-4-7-10(11)13/h4,6-8,15H,3,5,13H2,1-2H3,(H2,14,16).
What are the key properties of 3-amino-2-(pentan-2-ylamino)benzamide?
3-amino-2-(pentan-2-ylamino)benzamide has a molecular weight of 221.30 g/mol, XLogP of 1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(pentan-2-ylamino)benzamide is sourced from PubChem (CID 112577695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).