5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide

C14H21N3O3 — CID 62185663

IUPAC5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide
SMILESCC(C)CN(C(=O)c1cc(N)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H21N3O3/c1-9(2)8-16(10(3)4)14(18)12-7-11(15)5-6-13(12)17(19)20/h5-7,9-10H,8,15H2,1-4H3
InChIKeyWHILECFXMVNPQP-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.68
Rot. Bonds5

About 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide

5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide (PubChem CID 62185663) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide
PubChem CID62185663
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide
SMILESCC(C)CN(C(=O)c1cc(N)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C14H21N3O3/c1-9(2)8-16(10(3)4)14(18)12-7-11(15)5-6-13(12)17(19)20/h5-7,9-10H,8,15H2,1-4H3
InChIKeyWHILECFXMVNPQP-UHFFFAOYSA-N
XLogP2.68
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
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

5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
CID 79385427
2-fluoro-N-(2-methylpropyl)-5-nitro-N-propan-2-ylbenzamide
CID 61052359
5-amino-N-[1-(dimethylamino)-3-methylbutan-2-yl]-2-nitrobenzamide
CID 62159589
5-fluoro-2-nitro-N-propan-2-yl-N-propylbenzamide
CID 60876599
5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
CID 63939918
5-hydroxy-2-nitro-N-propan-2-yl-N-prop-2-enylbenzamide
CID 107076321
N-(2-bromoethyl)-5-fluoro-2-nitro-N-propan-2-ylbenzamide
CID 80665059
5-amino-N-(3-methylbutan-2-yl)-2-nitrobenzamide
CID 62155269
5-amino-N-ethyl-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62162116

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide?
The IUPAC name of 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide (CID 62185663) is 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide.
What is the SMILES notation for 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide?
The canonical SMILES for 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide is CC(C)CN(C(=O)c1cc(N)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide?
The InChIKey is WHILECFXMVNPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(2)8-16(10(3)4)14(18)12-7-11(15)5-6-13(12)17(19)20/h5-7,9-10H,8,15H2,1-4H3.
What are the key properties of 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide?
5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(2-methylpropyl)-2-nitro-N-propan-2-ylbenzamide is sourced from PubChem (CID 62185663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).