N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine

C14H19BrN2O2 — CID 114381112

IUPACN-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCCC1CCCC1
InChIInChI=1S/C14H19BrN2O2/c15-13-6-5-12(14(9-13)17(18)19)10-16-8-7-11-3-1-2-4-11/h5-6,9,11,16H,1-4,7-8,10H2
InChIKeyYBJPIBQJEVJDQM-UHFFFAOYSA-N
MW327.22 g/mol
LogP4.03
Rot. Bonds6

About N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine

N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine (PubChem CID 114381112) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
PubChem CID114381112
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC NameN-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
SMILESO=[N+]([O-])c1cc(Br)ccc1CNCCC1CCCC1
InChIInChI=1S/C14H19BrN2O2/c15-13-6-5-12(14(9-13)17(18)19)10-16-8-7-11-3-1-2-4-11/h5-6,9,11,16H,1-4,7-8,10H2
InChIKeyYBJPIBQJEVJDQM-UHFFFAOYSA-N
XLogP4.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
2-cyclohexyl-N-[(5-methyl-2-nitrophenyl)methyl]ethanamine
CID 142706093
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
2-cyclobutyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 107349447
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-cyclopentylethanamine
CID 104916362
3-[(4-bromo-2-nitrophenyl)methylamino]-N-tert-butylpropanamide
CID 114381505
2-[2-[(4-bromo-2-nitrophenyl)methylamino]ethoxy]ethanol
CID 114381269
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
N-[(4-bromo-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 114381150
5-bromo-N-(2-cyclopentylethyl)-3-nitropyridin-2-amine
CID 61227864
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine?
The IUPAC name of N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine (CID 114381112) is N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine.
What is the SMILES notation for N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine?
The canonical SMILES for N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine is O=[N+]([O-])c1cc(Br)ccc1CNCCC1CCCC1.
What is the InChIKey of N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine?
The InChIKey is YBJPIBQJEVJDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-13-6-5-12(14(9-13)17(18)19)10-16-8-7-11-3-1-2-4-11/h5-6,9,11,16H,1-4,7-8,10H2.
What are the key properties of N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine?
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine has a molecular weight of 327.22 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine is sourced from PubChem (CID 114381112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).