2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol

C13H17ClN2O3 — CID 102677159

IUPAC2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1CN(CCO)C1CCC1
InChIInChI=1S/C13H17ClN2O3/c14-11-5-4-10(13(8-11)16(18)19)9-15(6-7-17)12-2-1-3-12/h4-5,8,12,17H,1-3,6-7,9H2
InChIKeyIFEYEBJEMKIQTG-UHFFFAOYSA-N
MW284.74 g/mol
LogP2.60
Rot. Bonds6

About 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol

2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol (PubChem CID 102677159) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
PubChem CID102677159
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
SMILESO=[N+]([O-])c1cc(Cl)ccc1CN(CCO)C1CCC1
InChIInChI=1S/C13H17ClN2O3/c14-11-5-4-10(13(8-11)16(18)19)9-15(6-7-17)12-2-1-3-12/h4-5,8,12,17H,1-3,6-7,9H2
InChIKeyIFEYEBJEMKIQTG-UHFFFAOYSA-N
XLogP2.60
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 52.60
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

2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
2-[(4-chloro-2-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 114858042
2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62013900
3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62208055
2-[(4-chloro-2-nitrophenyl)methyl]cyclopentan-1-amine
CID 55035798
2-[cyclopropyl-[(2-methyl-3-nitrophenyl)methyl]amino]ethanol
CID 60774493
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
CID 102870535
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
2-[cyclohexyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 63062306
2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol
CID 111425170

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol (CID 102677159) is 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol is O=[N+]([O-])c1cc(Cl)ccc1CN(CCO)C1CCC1.
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol?
The InChIKey is IFEYEBJEMKIQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c14-11-5-4-10(13(8-11)16(18)19)9-15(6-7-17)12-2-1-3-12/h4-5,8,12,17H,1-3,6-7,9H2.
What are the key properties of 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol?
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol has a molecular weight of 284.74 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol is sourced from PubChem (CID 102677159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).