3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide

C14H20ClN3O3 — CID 79817560

IUPAC3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide
SMILESCN(C)CC(C)(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-14(2,9-17(3)4)8-16-13(19)10-6-5-7-11(15)12(10)18(20)21/h5-7H,8-9H2,1-4H3,(H,16,19)
InChIKeyZFFLPEUAEUVHTE-UHFFFAOYSA-N
MW313.79 g/mol
LogP2.57
Rot. Bonds6

About 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide

3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide (PubChem CID 79817560) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide
PubChem CID79817560
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide
SMILESCN(C)CC(C)(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C14H20ClN3O3/c1-14(2,9-17(3)4)8-16-13(19)10-6-5-7-11(15)12(10)18(20)21/h5-7H,8-9H2,1-4H3,(H,16,19)
InChIKeyZFFLPEUAEUVHTE-UHFFFAOYSA-N
XLogP2.57
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.57
H-Bond Donors ≤ 51
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

3-chloro-N-(2-ethoxy-2-methylpropyl)-2-nitrobenzamide
CID 114941662
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
3-chloro-N-(3-methylpentan-3-yl)-2-nitrobenzamide
CID 103738044
3-chloro-N-(2-methylbutan-2-yl)-2-nitrobenzamide
CID 79833351
3-chloro-N-(3-methoxypropyl)-2-nitrobenzamide
CID 79820999
3-chloro-N-(2-methylsulfinylethyl)-2-nitrobenzamide
CID 113251513
2-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]benzamide
CID 103840160
3-chloro-N-[(4-chlorophenyl)methyl]-2-nitrobenzamide
CID 79818120
2-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzamide;dihydrochloride
CID 119946092
2-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-fluorobenzamide
CID 62649866
3-chloro-N-(5-methoxypentyl)-2-nitrobenzamide
CID 103736031
methyl 3-[(3-chloro-2-nitrobenzoyl)amino]-2-hydroxypropanoate
CID 103958033

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide?
The IUPAC name of 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide (CID 79817560) is 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide.
What is the SMILES notation for 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide?
The canonical SMILES for 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide is CN(C)CC(C)(C)CNC(=O)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide?
The InChIKey is ZFFLPEUAEUVHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-14(2,9-17(3)4)8-16-13(19)10-6-5-7-11(15)12(10)18(20)21/h5-7H,8-9H2,1-4H3,(H,16,19).
What are the key properties of 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide?
3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide has a molecular weight of 313.79 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-nitrobenzamide is sourced from PubChem (CID 79817560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).