4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide

C14H20BrN3O3 — CID 103188589

IUPAC4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
SMILESCCN(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)CN(C)C
InChIInChI=1S/C14H20BrN3O3/c1-5-17(10(2)9-16(3)4)14(19)11-6-7-12(15)13(8-11)18(20)21/h6-8,10H,5,9H2,1-4H3
InChIKeyDLJHZVKOJLQHJK-UHFFFAOYSA-N
MW358.24 g/mol
LogP2.77
Rot. Bonds6

About 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide

4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide (PubChem CID 103188589) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
PubChem CID103188589
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
SMILESCCN(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)CN(C)C
InChIInChI=1S/C14H20BrN3O3/c1-5-17(10(2)9-16(3)4)14(19)11-6-7-12(15)13(8-11)18(20)21/h6-8,10H,5,9H2,1-4H3
InChIKeyDLJHZVKOJLQHJK-UHFFFAOYSA-N
XLogP2.77
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 52.77
H-Bond Donors ≤ 50
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-bromo-N-ethyl-N-(1-methoxypropan-2-yl)-3-nitrobenzamide
CID 60741118
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
CID 43239793
4-bromo-N-(2-cyanoethyl)-N-(2-methylpropyl)-3-nitrobenzamide
CID 60659981
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
3-bromo-N,N-diethyl-4-nitrobenzamide
CID 118246728
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
2-amino-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide
CID 103191098
4-bromo-N-methyl-N-[(1S)-1-[4-[(R)-methylsulfinyl]phenyl]ethyl]-3-nitrobenzamide
CID 96523716

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide (CID 103188589) is 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide is CCN(C(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(C)CN(C)C.
What is the InChIKey of 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide?
The InChIKey is DLJHZVKOJLQHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-5-17(10(2)9-16(3)4)14(19)11-6-7-12(15)13(8-11)18(20)21/h6-8,10H,5,9H2,1-4H3.
What are the key properties of 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide?
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide has a molecular weight of 358.24 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-3-nitrobenzamide is sourced from PubChem (CID 103188589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).