2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride

C23H31ClN2O5 — CID 2836253

IUPAC2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCOc1ccc(C2(CNCC(O)c3cccc([N+](=O)[O-])c3)CCCCC2)cc1OC.Cl
InChIInChI=1S/C23H30N2O5.ClH/c1-29-21-10-9-18(14-22(21)30-2)23(11-4-3-5-12-23)16-24-15-20(26)17-7-6-8-19(13-17)25(27)28;/h6-10,13-14,20,24,26H,3-5,11-12,15-16H2,1-2H3;1H
InChIKeyINKMECLBSRVLBQ-UHFFFAOYSA-N
MW450.96 g/mol
LogP4.56
Rot. Bonds9

About 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride

2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride (PubChem CID 2836253) has the molecular formula C23H31ClN2O5 and a molecular weight of 450.96 g/mol. Its IUPAC name is 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride
PubChem CID2836253
Molecular FormulaC23H31ClN2O5
Molecular Weight450.96 g/mol
Exact Mass450.19
IUPAC Name2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride
SMILESCOc1ccc(C2(CNCC(O)c3cccc([N+](=O)[O-])c3)CCCCC2)cc1OC.Cl
InChIInChI=1S/C23H30N2O5.ClH/c1-29-21-10-9-18(14-22(21)30-2)23(11-4-3-5-12-23)16-24-15-20(26)17-7-6-8-19(13-17)25(27)28;/h6-10,13-14,20,24,26H,3-5,11-12,15-16H2,1-2H3;1H
InChIKeyINKMECLBSRVLBQ-UHFFFAOYSA-N
XLogP4.56
TPSA93.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.96
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The IUPAC name of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride (CID 2836253) is 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The canonical SMILES for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride is COc1ccc(C2(CNCC(O)c3cccc([N+](=O)[O-])c3)CCCCC2)cc1OC.Cl.
What is the InChIKey of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride?
The InChIKey is INKMECLBSRVLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5.ClH/c1-29-21-10-9-18(14-22(21)30-2)23(11-4-3-5-12-23)16-24-15-20(26)17-7-6-8-19(13-17)25(27)28;/h6-10,13-14,20,24,26H,3-5,11-12,15-16H2,1-2H3;1H.
What are the key properties of 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride?
2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride has a molecular weight of 450.96 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methylamino]-1-(3-nitrophenyl)ethanol;hydrochloride is sourced from PubChem (CID 2836253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).