2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide

C13H17N3O5 — CID 65225135

IUPAC2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
SMILESCC(C)C(CN)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H17N3O5/c1-7(2)8(5-14)13(17)15-9-3-11-12(21-6-20-11)4-10(9)16(18)19/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyNSTWDRLPJCRYLI-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.49
Rot. Bonds5

About 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide

2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide (PubChem CID 65225135) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
PubChem CID65225135
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
SMILESCC(C)C(CN)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C13H17N3O5/c1-7(2)8(5-14)13(17)15-9-3-11-12(21-6-20-11)4-10(9)16(18)19/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,17)
InChIKeyNSTWDRLPJCRYLI-UHFFFAOYSA-N
XLogP1.49
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-(aminomethyl)-3-methyl-N-(6-methyl-1,3-benzodioxol-5-yl)butanamide
CID 115187485
2-ethyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide
CID 110461480
5-amino-N-(6-nitro-1,3-benzodioxol-5-yl)hexanamide
CID 82850116
N-(6-nitro-1,3-benzodioxol-5-yl)cyclopropanecarboxamide
CID 64592217
2-(ethylamino)-2-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)propanamide
CID 62832710
N-(6-nitro-1,3-benzodioxol-5-yl)benzamide
CID 60703620
2-(aminomethyl)-3-methyl-N-[(2-nitrophenyl)methyl]butanamide
CID 65227998
2-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)amino]butan-2-ol
CID 65337759
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propan-2-ylamino)acetamide
CID 61254834
5-chloro-N-(6-nitro-1,3-benzodioxol-5-yl)pentanamide
CID 43697753
N-(2,2-dimethoxyethyl)-6-nitro-1,3-benzodioxol-5-amine
CID 63697755
2-[(6-nitro-1,3-benzodioxol-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60941700

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The IUPAC name of 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide (CID 65225135) is 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The canonical SMILES for 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide is CC(C)C(CN)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
The InChIKey is NSTWDRLPJCRYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-7(2)8(5-14)13(17)15-9-3-11-12(21-6-20-11)4-10(9)16(18)19/h3-4,7-8H,5-6,14H2,1-2H3,(H,15,17).
What are the key properties of 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide?
2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide has a molecular weight of 295.30 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-N-(6-nitro-1,3-benzodioxol-5-yl)butanamide is sourced from PubChem (CID 65225135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).