4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide

C14H20ClN3O3 — CID 83145025

IUPAC4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H20ClN3O3/c1-8(14(2,3)4)7-17-13(19)9-5-10(15)12(16)11(6-9)18(20)21/h5-6,8H,7,16H2,1-4H3,(H,17,19)
InChIKeyVJNCCTNHJKPVIU-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.24
Rot. Bonds4

About 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide

4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide (PubChem CID 83145025) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide.

Molecular Properties

Compound Name4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
PubChem CID83145025
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide
SMILESCC(CNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C(C)(C)C
InChIInChI=1S/C14H20ClN3O3/c1-8(14(2,3)4)7-17-13(19)9-5-10(15)12(16)11(6-9)18(20)21/h5-6,8H,7,16H2,1-4H3,(H,17,19)
InChIKeyVJNCCTNHJKPVIU-UHFFFAOYSA-N
XLogP3.24
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78966204
4-bromo-3-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 78965821
N-(2-acetamidoethyl)-4-amino-3-chloro-5-nitrobenzamide
CID 62155140
4-amino-3-chloro-N-hexan-2-yl-5-nitrobenzamide
CID 62199360
4-amino-3-chloro-N-(2-hydroxypropyl)-N-methyl-5-nitrobenzamide
CID 62338016
4-amino-3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79385580
4-amino-3-chloro-N-[2-[cyclopropyl(methyl)amino]ethyl]-5-nitrobenzamide
CID 62979445
4-amino-3-chloro-5-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 62160244
5-hydroxy-2-nitro-N-(2,3,3-trimethylbutyl)benzamide
CID 107076426
3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 62691881
4-amino-3-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitrobenzamide
CID 64525774
3,4-dichloro-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzamide
CID 115622723

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The IUPAC name of 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide (CID 83145025) is 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide.
What is the SMILES notation for 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The canonical SMILES for 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide is CC(CNC(=O)c1cc(Cl)c(N)c([N+](=O)[O-])c1)C(C)(C)C.
What is the InChIKey of 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide?
The InChIKey is VJNCCTNHJKPVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-8(14(2,3)4)7-17-13(19)9-5-10(15)12(16)11(6-9)18(20)21/h5-6,8H,7,16H2,1-4H3,(H,17,19).
What are the key properties of 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide?
4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide has a molecular weight of 313.79 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-chloro-5-nitro-N-(2,3,3-trimethylbutyl)benzamide is sourced from PubChem (CID 83145025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).