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

C14H23N3O3 — CID 107351000

IUPAC2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol
SMILESCCCCN(CCO)Cc1cccc([N+](=O)[O-])c1NC
InChIInChI=1S/C14H23N3O3/c1-3-4-8-16(9-10-18)11-12-6-5-7-13(17(19)20)14(12)15-2/h5-7,15,18H,3-4,8-11H2,1-2H3
InChIKeyUQBBXZCXQPANNL-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.23
Rot. Bonds9

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

2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol (PubChem CID 107351000) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol.

Molecular Properties

Compound Name2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol
PubChem CID107351000
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol
SMILESCCCCN(CCO)Cc1cccc([N+](=O)[O-])c1NC
InChIInChI=1S/C14H23N3O3/c1-3-4-8-16(9-10-18)11-12-6-5-7-13(17(19)20)14(12)15-2/h5-7,15,18H,3-4,8-11H2,1-2H3
InChIKeyUQBBXZCXQPANNL-UHFFFAOYSA-N
XLogP2.23
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.23
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

2-[(dipropylamino)methyl]-N-methyl-6-nitroaniline
CID 107350713
2-[[butan-2-yl(butyl)amino]methyl]-N-methyl-6-nitroaniline
CID 107351219
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928
2-[2,2-difluoroethyl-[(2-hydrazinyl-3-nitrophenyl)methyl]amino]ethanol
CID 107486352
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
3-[[2-(ethylamino)-3-nitrophenyl]methyl-propan-2-ylamino]propan-1-ol
CID 107351214
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
N-ethyl-N-(3-hydroxypropyl)-2-(methylamino)-3-nitrobenzamide
CID 104773326
2-[butyl-[(2-chlorophenyl)methyl]amino]ethanol
CID 60689529
2-[[3-(aminomethyl)-2-fluorophenyl]methyl-butylamino]ethanol
CID 107113234
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462
1-(dimethylamino)-3-[2-(methylamino)-3-nitrophenyl]propan-2-ol
CID 56981591

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol?
The IUPAC name of 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol (CID 107351000) is 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol.
What is the SMILES notation for 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol?
The canonical SMILES for 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol is CCCCN(CCO)Cc1cccc([N+](=O)[O-])c1NC.
What is the InChIKey of 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol?
The InChIKey is UQBBXZCXQPANNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-3-4-8-16(9-10-18)11-12-6-5-7-13(17(19)20)14(12)15-2/h5-7,15,18H,3-4,8-11H2,1-2H3.
What are the key properties of 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol?
2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol has a molecular weight of 281.36 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol is sourced from PubChem (CID 107351000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).