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

C14H22N4O3 — CID 62184589

IUPAC2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
SMILESCCCCN(CC(N)=O)Cc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O3/c1-3-4-7-17(10-14(15)19)9-11-5-6-12(16-2)13(8-11)18(20)21/h5-6,8,16H,3-4,7,9-10H2,1-2H3,(H2,15,19)
InChIKeyXVLNCSGLOGXSQB-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.72
Rot. Bonds9

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

2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide (PubChem CID 62184589) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide.

Molecular Properties

Compound Name2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
PubChem CID62184589
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
SMILESCCCCN(CC(N)=O)Cc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H22N4O3/c1-3-4-7-17(10-14(15)19)9-11-5-6-12(16-2)13(8-11)18(20)21/h5-6,8,16H,3-4,7,9-10H2,1-2H3,(H2,15,19)
InChIKeyXVLNCSGLOGXSQB-UHFFFAOYSA-N
XLogP1.72
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62181996
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
CID 62184585
4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62182905
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-propylpropan-1-amine
CID 55051188
2-[(2-amino-2-oxoethyl)-[(4-chloro-3-nitrophenyl)methyl]amino]acetamide
CID 62923477
N,N-dimethyl-2-[methyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62183273
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486247
2-[(3-bromo-4-methoxyphenyl)methyl-butylamino]acetamide
CID 54942215
N-methyl-4-[[methyl(2-methylbutyl)amino]methyl]-2-nitroaniline
CID 62182211
[2-(4-butylphenyl)-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7262511
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 62244966

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide?
The IUPAC name of 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide (CID 62184589) is 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide.
What is the SMILES notation for 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide?
The canonical SMILES for 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide is CCCCN(CC(N)=O)Cc1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide?
The InChIKey is XVLNCSGLOGXSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-3-4-7-17(10-14(15)19)9-11-5-6-12(16-2)13(8-11)18(20)21/h5-6,8,16H,3-4,7,9-10H2,1-2H3,(H2,15,19).
What are the key properties of 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide?
2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide has a molecular weight of 294.36 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide is sourced from PubChem (CID 62184589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).