2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide

C13H17BrN2O3 — CID 103114767

IUPAC2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
SMILESCc1c(CNC(=O)C(Br)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-8(2)12(14)13(17)15-7-10-5-4-6-11(9(10)3)16(18)19/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyVKFGGNCAXGINTM-UHFFFAOYSA-N
MW329.19 g/mol
LogP2.94
Rot. Bonds5

About 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide

2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide (PubChem CID 103114767) has the molecular formula C13H17BrN2O3 and a molecular weight of 329.19 g/mol. Its IUPAC name is 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
PubChem CID103114767
Molecular FormulaC13H17BrN2O3
Molecular Weight329.19 g/mol
Exact Mass328.04
IUPAC Name2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
SMILESCc1c(CNC(=O)C(Br)C(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O3/c1-8(2)12(14)13(17)15-7-10-5-4-6-11(9(10)3)16(18)19/h4-6,8,12H,7H2,1-3H3,(H,15,17)
InChIKeyVKFGGNCAXGINTM-UHFFFAOYSA-N
XLogP2.94
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(2-methyl-3-nitrophenyl)methyl]butanediamide
CID 103109428
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
2-amino-4-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103109301
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
2-bromo-N-[(2-methyl-3-nitrophenyl)methyl]benzamide
CID 103110629
N-[(2-methyl-3-nitrophenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 103109430
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
2-methyl-2-(methylamino)-N-[(2-methyl-3-nitrophenyl)methyl]propanamide
CID 103109500
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide?
The IUPAC name of 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide (CID 103114767) is 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide.
What is the SMILES notation for 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide?
The canonical SMILES for 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide is Cc1c(CNC(=O)C(Br)C(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide?
The InChIKey is VKFGGNCAXGINTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-8(2)12(14)13(17)15-7-10-5-4-6-11(9(10)3)16(18)19/h4-6,8,12H,7H2,1-3H3,(H,15,17).
What are the key properties of 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide?
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide has a molecular weight of 329.19 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide is sourced from PubChem (CID 103114767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).