2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol

C14H19BrN2O3 — CID 62013900

IUPAC2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
SMILESO=[N+]([O-])c1ccc(CN(CCO)C2CCCC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c15-14-9-13(17(19)20)6-5-11(14)10-16(7-8-18)12-3-1-2-4-12/h5-6,9,12,18H,1-4,7-8,10H2
InChIKeyUUMZVDOXDNYLDU-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.09
Rot. Bonds6

About 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol

2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol (PubChem CID 62013900) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol.

Molecular Properties

Compound Name2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
PubChem CID62013900
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
SMILESO=[N+]([O-])c1ccc(CN(CCO)C2CCCC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O3/c15-14-9-13(17(19)20)6-5-11(14)10-16(7-8-18)12-3-1-2-4-12/h5-6,9,12,18H,1-4,7-8,10H2
InChIKeyUUMZVDOXDNYLDU-UHFFFAOYSA-N
XLogP3.09
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.09
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-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
2-[(2-bromo-4-fluorophenyl)methyl-cyclobutylamino]ethanol
CID 102676936
3-bromo-4-[[cyclobutyl(2-hydroxyethyl)amino]methyl]benzoic acid
CID 102864005
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159
2-bromo-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102861545
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol
CID 111425170
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 102870405
2-[cyclopentyl(2-hydroxyethyl)amino]-1-(4-nitrophenyl)ethanone
CID 62035507
2-[(4-amino-3-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62208055
2-[(2-bromo-5-methoxyphenyl)methyl-cyclopentylamino]ethanol
CID 65326761
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol?
The IUPAC name of 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol (CID 62013900) is 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol.
What is the SMILES notation for 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol?
The canonical SMILES for 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol is O=[N+]([O-])c1ccc(CN(CCO)C2CCCC2)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol?
The InChIKey is UUMZVDOXDNYLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c15-14-9-13(17(19)20)6-5-11(14)10-16(7-8-18)12-3-1-2-4-12/h5-6,9,12,18H,1-4,7-8,10H2.
What are the key properties of 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol?
2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol has a molecular weight of 343.22 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol is sourced from PubChem (CID 62013900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).