2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol

C13H18N2O3 — CID 102676847

IUPAC2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(CN(CCO)C2CCC2)cc1
InChIInChI=1S/C13H18N2O3/c16-9-8-14(12-2-1-3-12)10-11-4-6-13(7-5-11)15(17)18/h4-7,12,16H,1-3,8-10H2
InChIKeyNAJSYTUQUMFLQJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.94
Rot. Bonds6

About 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol

2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol (PubChem CID 102676847) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol.

Molecular Properties

Compound Name2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
PubChem CID102676847
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
SMILESO=[N+]([O-])c1ccc(CN(CCO)C2CCC2)cc1
InChIInChI=1S/C13H18N2O3/c16-9-8-14(12-2-1-3-12)10-11-4-6-13(7-5-11)15(17)18/h4-7,12,16H,1-3,8-10H2
InChIKeyNAJSYTUQUMFLQJ-UHFFFAOYSA-N
XLogP1.94
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.94
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-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62208055
2-[cyclopentyl(2-hydroxyethyl)amino]-1-(4-nitrophenyl)ethanone
CID 62035507
4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]phenol
CID 102809822
2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62013900
2-[cyclobutyl-[(4-fluorophenyl)methyl]amino]ethanol
CID 102676667
2-[cyclobutyl-[[3-(methylamino)-4-nitrophenyl]methyl]amino]ethanol
CID 102870535
N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide
CID 102675871
N-methyl-N-[(4-nitrophenyl)methyl]cyclohexanamine
CID 757291
2-[[4-(aminomethyl)phenyl]methyl-cyclohexylamino]ethanol
CID 54993281
2-[cyclohexyl-[(4-iodophenyl)methyl]amino]ethanol
CID 65478154
2-[cyclopentyl(pyridin-4-ylmethyl)amino]ethanol
CID 62014276
2-[cyclopentyl-[(4-methoxyphenyl)methyl]amino]ethanol
CID 62015643

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol?
The IUPAC name of 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol (CID 102676847) is 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol.
What is the SMILES notation for 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol?
The canonical SMILES for 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol is O=[N+]([O-])c1ccc(CN(CCO)C2CCC2)cc1.
What is the InChIKey of 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol?
The InChIKey is NAJSYTUQUMFLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-9-8-14(12-2-1-3-12)10-11-4-6-13(7-5-11)15(17)18/h4-7,12,16H,1-3,8-10H2.
What are the key properties of 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol?
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol has a molecular weight of 250.30 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol is sourced from PubChem (CID 102676847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).