N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine

C15H19BrN2O2 — CID 103350754

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCCC2=CCCCC2)c1
InChIInChI=1S/C15H19BrN2O2/c16-14-8-13(9-15(10-14)18(19)20)11-17-7-6-12-4-2-1-3-5-12/h4,8-10,17H,1-3,5-7,11H2
InChIKeyJNIIMEBSKITGTN-UHFFFAOYSA-N
MW339.23 g/mol
LogP4.34
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 103350754) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID103350754
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESO=[N+]([O-])c1cc(Br)cc(CNCCC2=CCCCC2)c1
InChIInChI=1S/C15H19BrN2O2/c16-14-8-13(9-15(10-14)18(19)20)11-17-7-6-12-4-2-1-3-5-12/h4,8-10,17H,1-3,5-7,11H2
InChIKeyJNIIMEBSKITGTN-UHFFFAOYSA-N
XLogP4.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17206798
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
2,6-dichloro-N-[2-(cyclohexen-1-yl)ethyl]-4-nitroaniline
CID 106891456
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 103350496
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 79699229
N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 78998810
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 103350923
N-[(3-bromo-5-nitrophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 103350828
N-[(3-bromo-5-nitrophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 103350731
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine (CID 103350754) is N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine is O=[N+]([O-])c1cc(Br)cc(CNCCC2=CCCCC2)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is JNIIMEBSKITGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c16-14-8-13(9-15(10-14)18(19)20)11-17-7-6-12-4-2-1-3-5-12/h4,8-10,17H,1-3,5-7,11H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 339.23 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 103350754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).