3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide

C14H22N4O3 — CID 82992341

IUPAC3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
SMILESCCN(CC(C)(C)CN)c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-4-17(9-14(2,3)8-15)12-7-10(13(16)19)5-6-11(12)18(20)21/h5-7H,4,8-9,15H2,1-3H3,(H2,16,19)
InChIKeyVBAUKIAYHFDODL-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.50
Rot. Bonds7

About 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide

3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide (PubChem CID 82992341) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide.

Molecular Properties

Compound Name3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
PubChem CID82992341
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide
SMILESCCN(CC(C)(C)CN)c1cc(C(N)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N4O3/c1-4-17(9-14(2,3)8-15)12-7-10(13(16)19)5-6-11(12)18(20)21/h5-7H,4,8-9,15H2,1-3H3,(H2,16,19)
InChIKeyVBAUKIAYHFDODL-UHFFFAOYSA-N
XLogP1.50
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
2-[5-carbamoyl-N-(carboxymethyl)-2-nitroanilino]acetic acid
CID 82991425
N'-(4-bromo-2-nitrophenyl)-N'-ethyl-2,2-dimethylpropane-1,3-diamine
CID 79662177
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
2-(5-carbamoyl-N-methyl-2-nitroanilino)butanoic acid
CID 82995269
N'-ethyl-N'-(2-iodo-4-nitrophenyl)-2,2-dimethylpropane-1,3-diamine
CID 79661768
3-[2-aminoethyl(ethyl)amino]-N-ethyl-4-nitrobenzamide
CID 114900652
3-ethyl-4-nitrobenzamide
CID 67525718
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
4-ethyl-3-nitrobenzamide
CID 57169483
4-[(1-amino-2-methylpropan-2-yl)amino]-3-nitrobenzamide
CID 55163339

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide?
The IUPAC name of 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide (CID 82992341) is 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide.
What is the SMILES notation for 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide?
The canonical SMILES for 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide is CCN(CC(C)(C)CN)c1cc(C(N)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide?
The InChIKey is VBAUKIAYHFDODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-4-17(9-14(2,3)8-15)12-7-10(13(16)19)5-6-11(12)18(20)21/h5-7H,4,8-9,15H2,1-3H3,(H2,16,19).
What are the key properties of 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide?
3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide has a molecular weight of 294.36 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2,2-dimethylpropyl)-ethylamino]-4-nitrobenzamide is sourced from PubChem (CID 82992341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).