4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide

C15H23N3O3 — CID 102914040

IUPAC4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
SMILESCC(C)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C15H23N3O3/c1-9(2)12(10(3)4)8-17-13-6-5-11(15(16)19)7-14(13)18(20)21/h5-7,9-10,12,17H,8H2,1-4H3,(H2,16,19)
InChIKeyKAONUGIXEDOCEL-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.03
Rot. Bonds7

About 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide

4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide (PubChem CID 102914040) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
PubChem CID102914040
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
SMILESCC(C)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C15H23N3O3/c1-9(2)12(10(3)4)8-17-13-6-5-11(15(16)19)7-14(13)18(20)21/h5-7,9-10,12,17H,8H2,1-4H3,(H2,16,19)
InChIKeyKAONUGIXEDOCEL-UHFFFAOYSA-N
XLogP3.03
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
ethyl 2-[(4-carbamoyl-2-nitroanilino)methyl]-4-methylpentanoate
CID 10593029
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
CID 7774626
4-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-nitrobenzamide
CID 103823299
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-[(4-amino-2,3-dimethylbut-2-enyl)amino]-3-nitrobenzamide
CID 138523828
4-(2,3-dimethylbutylamino)-N-methyl-3-nitrobenzamide
CID 78998693

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide?
The IUPAC name of 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide (CID 102914040) is 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide?
The canonical SMILES for 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide is CC(C)C(CNc1ccc(C(N)=O)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide?
The InChIKey is KAONUGIXEDOCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-9(2)12(10(3)4)8-17-13-6-5-11(15(16)19)7-14(13)18(20)21/h5-7,9-10,12,17H,8H2,1-4H3,(H2,16,19).
What are the key properties of 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide?
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide has a molecular weight of 293.37 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide is sourced from PubChem (CID 102914040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).