6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide

C14H20ClN3O3 — CID 65290513

IUPAC6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide
SMILESCC(C)(CCN)CCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-14(2,7-8-16)6-5-13(19)17-12-9-10(18(20)21)3-4-11(12)15/h3-4,9H,5-8,16H2,1-2H3,(H,17,19)
InChIKeyHCMNLFRFAKWYKK-UHFFFAOYSA-N
MW313.78 g/mol
LogP3.34
Rot. Bonds7

About 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide

6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide (PubChem CID 65290513) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.78 g/mol. Its IUPAC name is 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide.

Molecular Properties

Compound Name6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide
PubChem CID65290513
Molecular FormulaC14H20ClN3O3
Molecular Weight313.78 g/mol
Exact Mass313.12
IUPAC Name6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide
SMILESCC(C)(CCN)CCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C14H20ClN3O3/c1-14(2,7-8-16)6-5-13(19)17-12-9-10(18(20)21)3-4-11(12)15/h3-4,9H,5-8,16H2,1-2H3,(H,17,19)
InChIKeyHCMNLFRFAKWYKK-UHFFFAOYSA-N
XLogP3.34
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 53.34
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

5-(2-chloro-5-nitroanilino)-3,3-dimethyl-5-oxopentanoic acid
CID 27156159
N-(2-chloro-5-nitrophenyl)propanamide
CID 4280315
N-(2-chloro-5-nitrophenyl)-4-hydroxybutanamide
CID 79200872
6-amino-N-(3-fluoro-5-nitrophenyl)-4,4-dimethylhexanamide
CID 107335083
N'-acetyl-N'-(2-aminoethyl)-N-(2-chloro-5-nitrophenyl)oxamide
CID 108513563
3-(2-chloro-5-nitroanilino)-3-oxopropanoic acid
CID 62231127
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylpentanamide
CID 60846513
N-(2-chloro-5-nitrophenyl)-2-(4-chlorophenyl)acetamide
CID 4048119
N-(2-chloro-5-nitrophenyl)-2-(dimethylamino)acetamide
CID 11043415
2-amino-N-(2-chloro-5-nitrophenyl)-2-methylbutanamide
CID 79797811
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
[2-(2-chloro-5-nitroanilino)-2-oxoethyl]-trimethylazanium chloride
CID 11098862

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide?
The IUPAC name of 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide (CID 65290513) is 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide.
What is the SMILES notation for 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide?
The canonical SMILES for 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide is CC(C)(CCN)CCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide?
The InChIKey is HCMNLFRFAKWYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,7-8-16)6-5-13(19)17-12-9-10(18(20)21)3-4-11(12)15/h3-4,9H,5-8,16H2,1-2H3,(H,17,19).
What are the key properties of 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide?
6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide has a molecular weight of 313.78 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2-chloro-5-nitrophenyl)-4,4-dimethylhexanamide is sourced from PubChem (CID 65290513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).