2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide

C14H21N3O3 — CID 60647006

IUPAC2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCCC(C)NCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-5-11(4)15-8-14(18)16-12-6-9(2)10(3)7-13(12)17(19)20/h6-7,11,15H,5,8H2,1-4H3,(H,16,18)
InChIKeyMJUMJZIIHRZDHQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.54
Rot. Bonds6

About 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide

2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide (PubChem CID 60647006) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
PubChem CID60647006
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
SMILESCCC(C)NCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-5-11(4)15-8-14(18)16-12-6-9(2)10(3)7-13(12)17(19)20/h6-7,11,15H,5,8H2,1-4H3,(H,16,18)
InChIKeyMJUMJZIIHRZDHQ-UHFFFAOYSA-N
XLogP2.54
TPSA84.27 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 ≤ 52.54
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

N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044
2-(butan-2-ylamino)-N-(5-chloro-2-nitrophenyl)acetamide
CID 60646934
2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 9307130
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921
2-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethoxy]acetic acid
CID 60708232
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] butanoate
CID 7796981
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
N-(4,5-dimethyl-2-nitrophenyl)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 9051915
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461

Frequently Asked Questions

What is the IUPAC name of 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The IUPAC name of 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide (CID 60647006) is 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The canonical SMILES for 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide is CCC(C)NCC(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
The InChIKey is MJUMJZIIHRZDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-5-11(4)15-8-14(18)16-12-6-9(2)10(3)7-13(12)17(19)20/h6-7,11,15H,5,8H2,1-4H3,(H,16,18).
What are the key properties of 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide?
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide has a molecular weight of 279.34 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide is sourced from PubChem (CID 60647006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).