2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide

C13H20N4O3 — CID 62184585

IUPAC2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-2-3-6-16(9-13(15)18)8-10-4-5-11(14)12(7-10)17(19)20/h4-5,7H,2-3,6,8-9,14H2,1H3,(H2,15,18)
InChIKeyKSWUYBRQSDDFQW-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.26
Rot. Bonds8

About 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide

2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide (PubChem CID 62184585) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide.

Molecular Properties

Compound Name2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
PubChem CID62184585
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
SMILESCCCCN(CC(N)=O)Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C13H20N4O3/c1-2-3-6-16(9-13(15)18)8-10-4-5-11(14)12(7-10)17(19)20/h4-5,7H,2-3,6,8-9,14H2,1H3,(H2,15,18)
InChIKeyKSWUYBRQSDDFQW-UHFFFAOYSA-N
XLogP1.26
TPSA115.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62184589
2-[(2-amino-2-oxoethyl)-[(4-chloro-3-nitrophenyl)methyl]amino]acetamide
CID 62923477
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
2-nitro-4-[[propan-2-yl(propyl)amino]methyl]aniline
CID 62183436
4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62181996
2-[(3-aminophenyl)methyl-octylamino]acetamide
CID 43461268
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215
4-(butoxymethyl)-2-nitroaniline
CID 62195712
4-[[methyl(3-methylbutan-2-yl)amino]methyl]-2-nitroaniline
CID 62182775
2-[butyl-[[4-(2-hydrazinyl-2-oxoethyl)phenyl]methyl]amino]acetamide
CID 105351844
4-[[2-methoxyethyl(methyl)amino]methyl]-2-nitroaniline
CID 55046715
2-(4-amino-3-nitrophenyl)ethyl-tert-butylcarbamic acid
CID 162367907

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide?
The IUPAC name of 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide (CID 62184585) is 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide.
What is the SMILES notation for 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide?
The canonical SMILES for 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide is CCCCN(CC(N)=O)Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide?
The InChIKey is KSWUYBRQSDDFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-3-6-16(9-13(15)18)8-10-4-5-11(14)12(7-10)17(19)20/h4-5,7H,2-3,6,8-9,14H2,1H3,(H2,15,18).
What are the key properties of 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide?
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide has a molecular weight of 280.33 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide is sourced from PubChem (CID 62184585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).