N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide

C12H17N3O3 — CID 878179

IUPACN-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-4-5-10(8-11(9)15(17)18)12(16)13-6-7-14(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,16)
InChIKeyNRDREXDIENVEEF-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.19
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide

N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 878179) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
PubChem CID878179
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCCN(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-4-5-10(8-11(9)15(17)18)12(16)13-6-7-14(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,16)
InChIKeyNRDREXDIENVEEF-UHFFFAOYSA-N
XLogP1.19
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.19
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

4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-(2-acetamidoethyl)-4-methyl-3-nitrobenzamide
CID 30595645
N-(3-chloropropyl)-4-methyl-3-nitrobenzamide
CID 3422807
4-methyl-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 18105512
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
N-[2-(2-bromoethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 113274333
N-[3-(dimethylamino)propyl]-4-hydrazinyl-3-nitrobenzamide
CID 62249235
4-methyl-N-[(4-methylphenyl)methyl]-3-nitrobenzamide
CID 2671607
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386
N-[2-(2-chloroethoxy)ethyl]-4-methyl-3-nitrobenzamide
CID 114297542
3-chloro-N-[2-(dimethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 163329159
3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide (CID 878179) is N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCCN(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is NRDREXDIENVEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-4-5-10(8-11(9)15(17)18)12(16)13-6-7-14(2)3/h4-5,8H,6-7H2,1-3H3,(H,13,16).
What are the key properties of N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide?
N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 251.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 878179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).