2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide

C13H15N3O3 — CID 103145436

IUPAC2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide
SMILESC#CCC(N)C(=O)Nc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15N3O3/c1-4-5-10(14)13(17)15-11-6-9(3)12(16(18)19)7-8(11)2/h1,6-7,10H,5,14H2,2-3H3,(H,15,17)
InChIKeyBELYIYAPLLEKLK-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.50
Rot. Bonds4

About 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide

2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide (PubChem CID 103145436) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide.

Molecular Properties

Compound Name2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide
PubChem CID103145436
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide
SMILESC#CCC(N)C(=O)Nc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C13H15N3O3/c1-4-5-10(14)13(17)15-11-6-9(3)12(16(18)19)7-8(11)2/h1,6-7,10H,5,14H2,2-3H3,(H,15,17)
InChIKeyBELYIYAPLLEKLK-UHFFFAOYSA-N
XLogP1.50
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(2,5-dimethyl-4-nitrophenyl)-3-methylbutanamide
CID 103145485
(2S)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)hexanamide
CID 107146529
(2R)-2-amino-N-(2,4-dimethyl-5-nitrophenyl)-4-methylsulfanylbutanamide
CID 104909036
3-chloro-N-(2,5-dimethyl-4-nitrophenyl)-2-methylpropanamide
CID 103145250
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)butanamide
CID 104815291
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
CID 107145335
2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 104815294
(2R)-2-amino-N-(2-bromo-4-methyl-5-nitrophenyl)pentanamide
CID 107570599
(2S)-2-[(2,5-dimethyl-4-nitrophenyl)carbamoylamino]propanoic acid
CID 103145571
3-amino-N-(2,4-dimethyl-5-nitrophenyl)butanamide
CID 113449732
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide?
The IUPAC name of 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide (CID 103145436) is 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide.
What is the SMILES notation for 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide?
The canonical SMILES for 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide is C#CCC(N)C(=O)Nc1cc(C)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide?
The InChIKey is BELYIYAPLLEKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-5-10(14)13(17)15-11-6-9(3)12(16(18)19)7-8(11)2/h1,6-7,10H,5,14H2,2-3H3,(H,15,17).
What are the key properties of 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide?
2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide has a molecular weight of 261.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,5-dimethyl-4-nitrophenyl)pent-4-ynamide is sourced from PubChem (CID 103145436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).