2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride

C21H34Cl2N2O2 — CID 17216019

IUPAC2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
SMILESCOc1ccc(CNCCC2=CCCCC2)cc1CN1CCOCC1.Cl.Cl
InChIInChI=1S/C21H32N2O2.2ClH/c1-24-21-8-7-19(15-20(21)17-23-11-13-25-14-12-23)16-22-10-9-18-5-3-2-4-6-18;;/h5,7-8,15,22H,2-4,6,9-14,16-17H2,1H3;2*1H
InChIKeyPAJXOBHHKDKLBR-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.35
Rot. Bonds8

About 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride

2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride (PubChem CID 17216019) has the molecular formula C21H34Cl2N2O2 and a molecular weight of 417.42 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
PubChem CID17216019
Molecular FormulaC21H34Cl2N2O2
Molecular Weight417.42 g/mol
Exact Mass416.20
IUPAC Name2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
SMILESCOc1ccc(CNCCC2=CCCCC2)cc1CN1CCOCC1.Cl.Cl
InChIInChI=1S/C21H32N2O2.2ClH/c1-24-21-8-7-19(15-20(21)17-23-11-13-25-14-12-23)16-22-10-9-18-5-3-2-4-6-18;;/h5,7-8,15,22H,2-4,6,9-14,16-17H2,1H3;2*1H
InChIKeyPAJXOBHHKDKLBR-UHFFFAOYSA-N
XLogP4.35
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
CID 17216059
N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 17216096
N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;dihydrochloride
CID 17216121
N-[[4-methoxy-3-(1,4-oxazepan-4-ylmethyl)phenyl]methyl]ethanamine
CID 62986419
2-(1H-indol-3-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride
CID 17216103
2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylamino]-1-phenylethanol;dihydrochloride
CID 17216101
1-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 19625014
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
3-imidazol-1-yl-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]propan-1-amine
CID 17216138
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 103845317
4-[3-[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]propyl]morpholine
CID 170870160
2-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylamino]butan-1-ol
CID 17216054

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride?
The IUPAC name of 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride (CID 17216019) is 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride?
The canonical SMILES for 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride is COc1ccc(CNCCC2=CCCCC2)cc1CN1CCOCC1.Cl.Cl.
What is the InChIKey of 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride?
The InChIKey is PAJXOBHHKDKLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2.2ClH/c1-24-21-8-7-19(15-20(21)17-23-11-13-25-14-12-23)16-22-10-9-18-5-3-2-4-6-18;;/h5,7-8,15,22H,2-4,6,9-14,16-17H2,1H3;2*1H.
What are the key properties of 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride?
2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride has a molecular weight of 417.42 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methyl]ethanamine;dihydrochloride is sourced from PubChem (CID 17216019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).