N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide

C12H17N3O3 — CID 63076224

IUPACN,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
SMILESCc1c(NCCC(=O)N(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-10(5-4-6-11(9)15(17)18)13-8-7-12(16)14(2)3/h4-6,13H,7-8H2,1-3H3
InChIKeyKTIYQLAXLYUNLU-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.79
Rot. Bonds5

About N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide

N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide (PubChem CID 63076224) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
PubChem CID63076224
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC NameN,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
SMILESCc1c(NCCC(=O)N(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O3/c1-9-10(5-4-6-11(9)15(17)18)13-8-7-12(16)14(2)3/h4-6,13H,7-8H2,1-3H3
InChIKeyKTIYQLAXLYUNLU-UHFFFAOYSA-N
XLogP1.79
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.79
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

methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
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N-ethyl-2-methyl-3-nitroaniline
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2-methyl-3-nitro-N-octylaniline
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N'-(2-methoxyethyl)-N'-methyl-N-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 63076409
3-[[3-(dimethylamino)-3-oxopropyl]amino]-4-nitrobenzamide
CID 82994972
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
2-[3-(2-methyl-3-nitroanilino)propoxy]ethanol
CID 106306790
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
2-(3-acetamido-2-methylanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 34067918

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide?
The IUPAC name of N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide (CID 63076224) is N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide.
What is the SMILES notation for N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide?
The canonical SMILES for N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide is Cc1c(NCCC(=O)N(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide?
The InChIKey is KTIYQLAXLYUNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-10(5-4-6-11(9)15(17)18)13-8-7-12(16)14(2)3/h4-6,13H,7-8H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide?
N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide has a molecular weight of 251.29 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide is sourced from PubChem (CID 63076224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).