(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide

C14H21N3O3 — CID 95904358

IUPAC(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
SMILESCc1cc(N[C@H](C)C(=O)NC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-9-8-11(6-7-12(9)17(19)20)15-10(2)13(18)16-14(3,4)5/h6-8,10,15H,1-5H3,(H,16,18)/t10-/m1/s1
InChIKeyRRKMLCMYPNXLKI-SNVBAGLBSA-N
MW279.34 g/mol
LogP2.62
Rot. Bonds4

About (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide

(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide (PubChem CID 95904358) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
PubChem CID95904358
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide
SMILESCc1cc(N[C@H](C)C(=O)NC(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-9-8-11(6-7-12(9)17(19)20)15-10(2)13(18)16-14(3,4)5/h6-8,10,15H,1-5H3,(H,16,18)/t10-/m1/s1
InChIKeyRRKMLCMYPNXLKI-SNVBAGLBSA-N
XLogP2.62
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.62
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

2-(3-methyl-4-nitroanilino)-N-propylpropanamide
CID 60969921
2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
CID 133310966
(2R)-N-tert-butyl-2-[3-(difluoromethoxy)-4-nitroanilino]propanamide
CID 96514822
N-tert-butyl-2-(3-nitroanilino)propanamide
CID 115573854
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
N-tert-butyl-2-[3-(dimethylamino)-4-methylanilino]propanamide
CID 115378236
N-(tert-butylcarbamoyl)-2-(3,4-dimethylanilino)propanamide
CID 51242354
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
N-tert-butyl-2-(naphthalen-2-ylamino)propanamide
CID 43401178
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
N-tert-butyl-2-[(2-methyl-4-pyridinyl)amino]propanamide
CID 113464422
(2S)-2-(4-acetamidoanilino)-N-tert-butylpropanamide
CID 35994885

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide (CID 95904358) is (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide is Cc1cc(N[C@H](C)C(=O)NC(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide?
The InChIKey is RRKMLCMYPNXLKI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-8-11(6-7-12(9)17(19)20)15-10(2)13(18)16-14(3,4)5/h6-8,10,15H,1-5H3,(H,16,18)/t10-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide?
(2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide has a molecular weight of 279.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-(3-methyl-4-nitroanilino)propanamide is sourced from PubChem (CID 95904358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).