N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide

C12H17N3O3 — CID 54950720

IUPACN-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
SMILESCNC(=O)C(C)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H17N3O3/c1-8-10(5-4-6-11(8)15(17)18)7-14-9(2)12(16)13-3/h4-6,9,14H,7H2,1-3H3,(H,13,16)
InChIKeyYCVWSRUMKCFQSO-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.13
Rot. Bonds5

About N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide

N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide (PubChem CID 54950720) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide.

Molecular Properties

Compound NameN-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
PubChem CID54950720
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
SMILESCNC(=O)C(C)NCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C12H17N3O3/c1-8-10(5-4-6-11(8)15(17)18)7-14-9(2)12(16)13-3/h4-6,9,14H,7H2,1-3H3,(H,13,16)
InChIKeyYCVWSRUMKCFQSO-UHFFFAOYSA-N
XLogP1.13
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.13
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

(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-methyl-3-nitrophenyl)methyl]acetamide
CID 103113652
1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 62406103
(1R)-1-cyclohexyl-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 81385412
methyl 2-cyclopropyl-2-[(2-methyl-3-nitrophenyl)methylamino]acetate
CID 103096992
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-bromo-3-methyl-N-[(2-methyl-3-nitrophenyl)methyl]butanamide
CID 103114767
N-carbamoyl-2-[(2-nitrophenyl)methylamino]propanamide
CID 61068799
N-[(2-methyl-3-nitrophenyl)methyl]-4-methylsulfanylbutan-2-amine
CID 113477303
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide?
The IUPAC name of N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide (CID 54950720) is N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide.
What is the SMILES notation for N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide?
The canonical SMILES for N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide is CNC(=O)C(C)NCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide?
The InChIKey is YCVWSRUMKCFQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-10(5-4-6-11(8)15(17)18)7-14-9(2)12(16)13-3/h4-6,9,14H,7H2,1-3H3,(H,13,16).
What are the key properties of N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide?
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide has a molecular weight of 251.29 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide is sourced from PubChem (CID 54950720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).