4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline

C14H23N3O2 — CID 62181996

IUPAC4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
SMILESCCCCN(CC)Cc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2/c1-4-6-9-16(5-2)11-12-7-8-13(15-3)14(10-12)17(18)19/h7-8,10,15H,4-6,9,11H2,1-3H3
InChIKeyUMKMDOFJLDEFSP-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.26
Rot. Bonds8

About 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline

4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline (PubChem CID 62181996) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline.

Molecular Properties

Compound Name4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
PubChem CID62181996
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline
SMILESCCCCN(CC)Cc1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2/c1-4-6-9-16(5-2)11-12-7-8-13(15-3)14(10-12)17(18)19/h7-8,10,15H,4-6,9,11H2,1-3H3
InChIKeyUMKMDOFJLDEFSP-UHFFFAOYSA-N
XLogP3.26
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
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

4-[[ethyl(propyl)amino]methyl]-N-methyl-2-nitroaniline
CID 62182905
2-[butyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62184589
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-N-propylpropan-1-amine
CID 55051188
N-butyl-N-[(4-chloro-3-nitrophenyl)methyl]butan-1-amine
CID 43350299
N-ethyl-4-[[ethyl(2-methoxyethyl)amino]methyl]-2-nitroaniline
CID 62209632
2-ethoxy-N-ethyl-N-[(4-hydrazinyl-3-nitrophenyl)methyl]ethanamine
CID 63690351
2-[[4-(methylamino)-3-nitrophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107486247
3-[ethyl-[(3-hydrazinyl-4-nitrophenyl)methyl]amino]propan-1-ol
CID 113469010
N-methyl-4-[[methyl(2-methylbutyl)amino]methyl]-2-nitroaniline
CID 62182211
2-[(4-amino-3-nitrophenyl)methyl-butylamino]acetamide
CID 62184585
N-[(4-hydrazinyl-3-nitrophenyl)methyl]-2-methoxy-N-(2-methoxyethyl)ethanamine
CID 62244966
N,N-dimethyl-2-[methyl-[[4-(methylamino)-3-nitrophenyl]methyl]amino]acetamide
CID 62183273

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline?
The IUPAC name of 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline (CID 62181996) is 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline.
What is the SMILES notation for 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline?
The canonical SMILES for 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline is CCCCN(CC)Cc1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline?
The InChIKey is UMKMDOFJLDEFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-6-9-16(5-2)11-12-7-8-13(15-3)14(10-12)17(18)19/h7-8,10,15H,4-6,9,11H2,1-3H3.
What are the key properties of 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline?
4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline has a molecular weight of 265.36 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(ethyl)amino]methyl]-N-methyl-2-nitroaniline is sourced from PubChem (CID 62181996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).