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

C15H19ClN2O2 — CID 78998810

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNCCC1=CCCCC1
InChIInChI=1S/C15H19ClN2O2/c16-14-6-7-15(18(19)20)13(10-14)11-17-9-8-12-4-2-1-3-5-12/h4,6-7,10,17H,1-3,5,8-9,11H2
InChIKeyXTCJSFVNTKYIQV-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.23
Rot. Bonds6

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

N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 78998810) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID78998810
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNCCC1=CCCCC1
InChIInChI=1S/C15H19ClN2O2/c16-14-6-7-15(18(19)20)13(10-14)11-17-9-8-12-4-2-1-3-5-12/h4,6-7,10,17H,1-3,5,8-9,11H2
InChIKeyXTCJSFVNTKYIQV-UHFFFAOYSA-N
XLogP4.23
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.23
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

5-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-nitroaniline
CID 115469617
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
2-(cyclopenten-1-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 113334945
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
2-(cyclopenten-1-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 106173882
2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17206798
N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083
N-[(5-chloro-2-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 78998746
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
4-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]-N-prop-2-enylbenzenesulfonamide
CID 155579167
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine (CID 78998810) is N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine is O=[N+]([O-])c1ccc(Cl)cc1CNCCC1=CCCCC1.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is XTCJSFVNTKYIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O2/c16-14-6-7-15(18(19)20)13(10-14)11-17-9-8-12-4-2-1-3-5-12/h4,6-7,10,17H,1-3,5,8-9,11H2.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 294.78 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 78998810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).