N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

C23H28ClNO2 — CID 17210009

IUPACN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCOc1cc(CNCCC2=CCCCC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO2/c1-26-23-15-20(16-25-14-13-18-5-3-2-4-6-18)9-12-22(23)27-17-19-7-10-21(24)11-8-19/h5,7-12,15,25H,2-4,6,13-14,16-17H2,1H3
InChIKeyNUGVCVFYCFZBPP-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.91
Rot. Bonds9

About N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 17210009) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID17210009
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC NameN-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCOc1cc(CNCCC2=CCCCC2)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClNO2/c1-26-23-15-20(16-25-14-13-18-5-3-2-4-6-18)9-12-22(23)27-17-19-7-10-21(24)11-8-19/h5,7-12,15,25H,2-4,6,13-14,16-17H2,1H3
InChIKeyNUGVCVFYCFZBPP-UHFFFAOYSA-N
XLogP5.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.94
LogP ≤ 55.91
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'}

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210017
2-(cyclohexen-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17210043
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
2-(4-chlorophenyl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208437
2-(cyclohexen-1-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]ethanamine
CID 18778647
2-(4-chlorophenyl)-N-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine;hydrochloride
CID 17208614
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylethane-1,2-diamine;dihydrochloride
CID 17294648
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210314
2-(4-chlorophenyl)-N-[(4-ethoxy-3-methoxyphenyl)methyl]ethanamine
CID 17208570
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]cyclohexanamine
CID 4722533
5-[[2-(cyclopenten-1-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 103845317
2-(4-chlorophenyl)-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17208609

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 17210009) is N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is COc1cc(CNCCC2=CCCCC2)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is NUGVCVFYCFZBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-26-23-15-20(16-25-14-13-18-5-3-2-4-6-18)9-12-22(23)27-17-19-7-10-21(24)11-8-19/h5,7-12,15,25H,2-4,6,13-14,16-17H2,1H3.
What are the key properties of N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 385.94 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 17210009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).