5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide

C13H17N3O3 — CID 63939918

IUPAC5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
SMILESCCN(CC1CC1)C(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-2-15(8-9-3-4-9)13(17)11-7-10(14)5-6-12(11)16(18)19/h5-7,9H,2-4,8,14H2,1H3
InChIKeyGYXFRBMYOVXUAB-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.05
Rot. Bonds5

About 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide

5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide (PubChem CID 63939918) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide.

Molecular Properties

Compound Name5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
PubChem CID63939918
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide
SMILESCCN(CC1CC1)C(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3/c1-2-15(8-9-3-4-9)13(17)11-7-10(14)5-6-12(11)16(18)19/h5-7,9H,2-4,8,14H2,1H3
InChIKeyGYXFRBMYOVXUAB-UHFFFAOYSA-N
XLogP2.05
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.05
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

N-(cyclopropylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 63954339
N-(cyclopropylmethyl)-N-ethyl-5-(methylamino)-2-nitrobenzamide
CID 63939145
N-(cyclobutylmethyl)-N-ethyl-5-fluoro-2-nitrobenzamide
CID 107398303
5-amino-N-ethyl-N-(2-methoxyethyl)-2-nitrobenzamide
CID 62162116
5-amino-N-ethyl-N-methyl-2-nitrobenzamide
CID 62154758
5-amino-N-ethyl-2-nitro-N-propan-2-ylbenzamide
CID 55041640
5-amino-2-bromo-N-(cyclobutylmethyl)-N-ethylbenzamide
CID 107396879
4-amino-N-(cyclopropylmethyl)-N-ethylbenzamide
CID 63956122
N,N-diethyl-5-hydroxy-2-nitrobenzamide
CID 102740327
N-(cyclobutylmethyl)-N-ethyl-2-hydroxy-3-nitrobenzamide
CID 107399084
5-amino-N-methyl-2-nitro-N-(oxolan-3-yl)benzamide
CID 82743903
N-ethyl-5-fluoro-2-nitro-N-(oxolan-2-ylmethyl)benzamide
CID 61435608

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide?
The IUPAC name of 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide (CID 63939918) is 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide.
What is the SMILES notation for 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide?
The canonical SMILES for 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide is CCN(CC1CC1)C(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide?
The InChIKey is GYXFRBMYOVXUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-15(8-9-3-4-9)13(17)11-7-10(14)5-6-12(11)16(18)19/h5-7,9H,2-4,8,14H2,1H3.
What are the key properties of 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide?
5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide has a molecular weight of 263.30 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-(cyclopropylmethyl)-N-ethyl-2-nitrobenzamide is sourced from PubChem (CID 63939918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).