2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride

C15H21ClN2O2 — CID 17206798

IUPAC2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CNCCC2=CCCCC2)cc1
InChIInChI=1S/C15H20N2O2.ClH/c18-17(19)15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13;/h4,6-9,16H,1-3,5,10-12H2;1H
InChIKeyADVZOKFKZNQJIU-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.00
Rot. Bonds6

About 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride

2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride (PubChem CID 17206798) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
PubChem CID17206798
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc(CNCCC2=CCCCC2)cc1
InChIInChI=1S/C15H20N2O2.ClH/c18-17(19)15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13;/h4,6-9,16H,1-3,5,10-12H2;1H
InChIKeyADVZOKFKZNQJIU-UHFFFAOYSA-N
XLogP4.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.00
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

N-[(3-bromo-5-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 103350754
N-benzyl-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 11948838
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111209489
4-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 28620853
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
N-[(5-chloro-2-nitrophenyl)methyl]-2-(cyclohexen-1-yl)ethanamine
CID 78998810
2-(cyclopenten-1-yl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 113334945
N-[3-[2-(cyclohexen-1-yl)ethylamino]-3-oxopropyl]-4-nitrobenzamide
CID 24980436
4-[[2-(cyclopenten-1-yl)ethylamino]methyl]-N-methylbenzamide
CID 103845360
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride (CID 17206798) is 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride is Cl.O=[N+]([O-])c1ccc(CNCCC2=CCCCC2)cc1.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is ADVZOKFKZNQJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.ClH/c18-17(19)15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13;/h4,6-9,16H,1-3,5,10-12H2;1H.
What are the key properties of 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride?
2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 296.80 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17206798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).