2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide

C12H16ClN3O3 — CID 112555883

IUPAC2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H16ClN3O3/c1-12(2,3)10(14)11(17)15-7-4-5-9(16(18)19)8(13)6-7/h4-6,10H,14H2,1-3H3,(H,15,17)
InChIKeyPCOPHPNBBHNYNF-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.56
Rot. Bonds3

About 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide

2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide (PubChem CID 112555883) has the molecular formula C12H16ClN3O3 and a molecular weight of 285.73 g/mol. Its IUPAC name is 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
PubChem CID112555883
Molecular FormulaC12H16ClN3O3
Molecular Weight285.73 g/mol
Exact Mass285.09
IUPAC Name2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H16ClN3O3/c1-12(2,3)10(14)11(17)15-7-4-5-9(16(18)19)8(13)6-7/h4-6,10H,14H2,1-3H3,(H,15,17)
InChIKeyPCOPHPNBBHNYNF-UHFFFAOYSA-N
XLogP2.56
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.56
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-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
(2R)-2-amino-N-(4-ethyl-3-nitrophenyl)-3,3-dimethylbutanamide
CID 103928945
(2R)-2-amino-3,3-dimethyl-N-(4-nitrophenyl)butanamide
CID 103928418
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342
(2R)-2-amino-N-(3-chloro-4-methoxyphenyl)-3,3-dimethylbutanamide
CID 103928285
2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
CID 82864976
N-(3-chloro-4-nitrophenyl)-2-methyl-2-(methylamino)propanamide
CID 82864476
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
CID 61178407
(2S)-2-amino-3,3-dimethyl-N-(3-nitrophenyl)butanamide;hydrochloride
CID 119670754
2-amino-N-(4-chloro-3-nitrophenyl)propanamide
CID 43708462
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588
N-(3-chloro-4-nitrophenyl)-2-(ethylamino)-2-methylpropanamide
CID 82865144

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide (CID 112555883) is 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide is CC(C)(C)C(N)C(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide?
The InChIKey is PCOPHPNBBHNYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3/c1-12(2,3)10(14)11(17)15-7-4-5-9(16(18)19)8(13)6-7/h4-6,10H,14H2,1-3H3,(H,15,17).
What are the key properties of 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide?
2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide has a molecular weight of 285.73 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-chloro-4-nitrophenyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 112555883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).