(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide

C17H18BrN3O3 — CID 8515538

IUPAC(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)Cc1ccccc1Br
InChIInChI=1S/C17H18BrN3O3/c1-12(20(2)11-13-7-3-4-8-14(13)18)17(22)19-15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyGHHLIAZAPNYLOP-LBPRGKRZSA-N
MW392.25 g/mol
LogP3.82
Rot. Bonds6

About (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide

(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide (PubChem CID 8515538) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
PubChem CID8515538
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)Cc1ccccc1Br
InChIInChI=1S/C17H18BrN3O3/c1-12(20(2)11-13-7-3-4-8-14(13)18)17(22)19-15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyGHHLIAZAPNYLOP-LBPRGKRZSA-N
XLogP3.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.82
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

(2S)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8516996
(2R)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712415
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(2-nitrophenyl)propanamide
CID 8712413
2-[(3-chlorophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 51167376
(2-bromophenyl)methyl-methyl-[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 8515540
(2S)-2-[methyl(2-phenoxyethyl)amino]-N-(2-nitrophenyl)propanamide
CID 8514684
2-[(2-bromophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 55351564
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide
CID 8515183
N-(methylcarbamoyl)-2-[methyl-[(2-nitrophenyl)methyl]amino]propanamide
CID 42957856
methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715
(2R)-2-[(2-bromophenyl)methyl-methylamino]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 94589884
(2S)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide (CID 8515538) is (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide is C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N(C)Cc1ccccc1Br.
What is the InChIKey of (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide?
The InChIKey is GHHLIAZAPNYLOP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-12(20(2)11-13-7-3-4-8-14(13)18)17(22)19-15-9-5-6-10-16(15)21(23)24/h3-10,12H,11H2,1-2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide?
(2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide has a molecular weight of 392.25 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-bromophenyl)methyl-methylamino]-N-(2-nitrophenyl)propanamide is sourced from PubChem (CID 8515538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).