4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide

C16H17N3O4 — CID 47061475

IUPAC4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
SMILESCc1ccccc1OCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-11-4-2-3-5-15(11)23-9-8-18-13-7-6-12(16(17)20)10-14(13)19(21)22/h2-7,10,18H,8-9H2,1H3,(H2,17,20)
InChIKeyBXWAYOOIBKGUKE-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.49
Rot. Bonds7

About 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide

4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide (PubChem CID 47061475) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
PubChem CID47061475
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide
SMILESCc1ccccc1OCCNc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17N3O4/c1-11-4-2-3-5-15(11)23-9-8-18-13-7-6-12(16(17)20)10-14(13)19(21)22/h2-7,10,18H,8-9H2,1H3,(H2,17,20)
InChIKeyBXWAYOOIBKGUKE-UHFFFAOYSA-N
XLogP2.49
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(3-ethoxypropylamino)-3-nitrobenzamide
CID 43386231
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888
4-(4-aminobutylamino)-3-nitrobenzamide
CID 60894350
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749
4-(3-methylsulfonylpropylamino)-3-nitrobenzamide
CID 61036619
4-(2-but-3-enoxyethylamino)-3-nitrobenzamide
CID 103853769
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
3-nitro-4-(3-sulfamoylpropylamino)benzamide
CID 61064383

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide?
The IUPAC name of 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide (CID 47061475) is 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide?
The canonical SMILES for 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide is Cc1ccccc1OCCNc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide?
The InChIKey is BXWAYOOIBKGUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-11-4-2-3-5-15(11)23-9-8-18-13-7-6-12(16(17)20)10-14(13)19(21)22/h2-7,10,18H,8-9H2,1H3,(H2,17,20).
What are the key properties of 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide?
4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide has a molecular weight of 315.33 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenoxy)ethylamino]-3-nitrobenzamide is sourced from PubChem (CID 47061475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).