2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide

C14H21N3O3 — CID 115912622

IUPAC2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide
SMILESCCC(CC)(CN)C(=O)Nc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-14(5-2,9-15)13(18)16-11-8-10(3)6-7-12(11)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyGKNYGOXIANJYGB-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.61
Rot. Bonds6

About 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide

2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide (PubChem CID 115912622) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide
PubChem CID115912622
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide
SMILESCCC(CC)(CN)C(=O)Nc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-4-14(5-2,9-15)13(18)16-11-8-10(3)6-7-12(11)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyGKNYGOXIANJYGB-UHFFFAOYSA-N
XLogP2.61
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.61
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

2-amino-2-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557773
4-amino-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 112557775
2-amino-N-(5-methyl-2-nitrophenyl)butanamide
CID 112557726
1-butyl-3-(5-methyl-2-nitrophenyl)urea
CID 116657565
3-(5-methyl-2-nitroanilino)-3-oxopropanoic acid
CID 112557865
2-(methylamino)-N-(5-methyl-2-nitrophenyl)acetamide
CID 112557772
2-cyano-2-ethyl-N-(4-methyl-2-nitrophenyl)butanamide
CID 107857071
6-amino-4-methyl-N-(5-methyl-2-nitrophenyl)hexanamide
CID 115912617
2-(aminomethyl)-4-methyl-N-(5-methyl-2-nitrophenyl)pentanamide
CID 115912619
1,2,2,3,3,4,4,5,5,6,6-undecafluoro-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
CID 88600402
1-(aminomethyl)-N-(5-methyl-2-nitrophenyl)cyclohexane-1-carboxamide
CID 115912642
1-amino-1-methyl-3-(5-methyl-2-nitrophenyl)thiourea
CID 117063123

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide?
The IUPAC name of 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide (CID 115912622) is 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide.
What is the SMILES notation for 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide?
The canonical SMILES for 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide is CCC(CC)(CN)C(=O)Nc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide?
The InChIKey is GKNYGOXIANJYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-14(5-2,9-15)13(18)16-11-8-10(3)6-7-12(11)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18).
What are the key properties of 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide?
2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide has a molecular weight of 279.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-ethyl-N-(5-methyl-2-nitrophenyl)butanamide is sourced from PubChem (CID 115912622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).