2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide

C12H16BrN3O3 — CID 120650159

IUPAC2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide
SMILESCCN[C@H](C)CNC(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H16BrN3O3/c1-3-14-8(2)7-15-12(17)10-5-4-9(16(18)19)6-11(10)13/h4-6,8,14H,3,7H2,1-2H3,(H,15,17)/t8-/m1/s1
InChIKeyVMFFQVQIYSPPQP-MRVPVSSYSA-N
MW330.18 g/mol
LogP2.09
Rot. Bonds6

About 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide

2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide (PubChem CID 120650159) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide
PubChem CID120650159
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide
SMILESCCN[C@H](C)CNC(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C12H16BrN3O3/c1-3-14-8(2)7-15-12(17)10-5-4-9(16(18)19)6-11(10)13/h4-6,8,14H,3,7H2,1-2H3,(H,15,17)/t8-/m1/s1
InChIKeyVMFFQVQIYSPPQP-MRVPVSSYSA-N
XLogP2.09
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 52.09
H-Bond Donors ≤ 52
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

N-[(2R)-2-(ethylamino)propyl]-6-nitro-2-oxo-1H-quinoline-4-carboxamide
CID 120651419
N-[(2R)-2-(ethylamino)propyl]-2-(4-methoxyphenoxy)-5-nitrobenzamide
CID 120650717
2-bromo-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 155490129
2-bromo-5-chloro-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120654149
2-bromo-N-(2-methoxypropyl)-5-nitrobenzamide
CID 102697779
2-bromo-N-[2-methyl-3-(methylamino)propyl]-5-nitrobenzamide
CID 115302619
2-bromo-N-[(2R)-2-(ethylamino)propyl]-5-fluorobenzamide;hydrochloride
CID 120651990
2-bromo-N-(2,2-diethoxyethyl)-5-nitrobenzamide
CID 79538296
2-bromo-N-(2-hydroxy-4-methylpentyl)-5-nitrobenzamide
CID 107151855
2-(ethylamino)-N-(2-methyl-3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961456
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
CID 131573884
N-ethyl-2-(ethylamino)-5-nitrobenzamide
CID 55042507

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide?
The IUPAC name of 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide (CID 120650159) is 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide.
What is the SMILES notation for 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide?
The canonical SMILES for 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide is CCN[C@H](C)CNC(=O)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide?
The InChIKey is VMFFQVQIYSPPQP-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-3-14-8(2)7-15-12(17)10-5-4-9(16(18)19)6-11(10)13/h4-6,8,14H,3,7H2,1-2H3,(H,15,17)/t8-/m1/s1.
What are the key properties of 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide?
2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide has a molecular weight of 330.18 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide is sourced from PubChem (CID 120650159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).