N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

C24H30ClNO2 — CID 66530230

IUPACN-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCOc1cc(CNCCC2=CCCCC2)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C24H30ClNO2/c1-18-8-6-7-11-20(18)17-28-24-15-22(25)21(14-23(24)27-2)16-26-13-12-19-9-4-3-5-10-19/h6-9,11,14-15,26H,3-5,10,12-13,16-17H2,1-2H3
InChIKeyDYGVJEGJCFVANX-UHFFFAOYSA-N
MW399.96 g/mol
LogP6.22
Rot. Bonds9

About N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine

N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 66530230) has the molecular formula C24H30ClNO2 and a molecular weight of 399.96 g/mol. Its IUPAC name is N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID66530230
Molecular FormulaC24H30ClNO2
Molecular Weight399.96 g/mol
Exact Mass399.20
IUPAC NameN-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCOc1cc(CNCCC2=CCCCC2)c(Cl)cc1OCc1ccccc1C
InChIInChI=1S/C24H30ClNO2/c1-18-8-6-7-11-20(18)17-28-24-15-22(25)21(14-23(24)27-2)16-26-13-12-19-9-4-3-5-10-19/h6-9,11,14-15,26H,3-5,10,12-13,16-17H2,1-2H3
InChIKeyDYGVJEGJCFVANX-UHFFFAOYSA-N
XLogP6.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 56.22
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-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 66530240
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210027
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532788
2-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66530272
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532151
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535369
2-(cyclohexen-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 17210043
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66537699
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 17210009
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66529950
N-[[2-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 66531861

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 66530230) is N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is COc1cc(CNCCC2=CCCCC2)c(Cl)cc1OCc1ccccc1C.
What is the InChIKey of N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is DYGVJEGJCFVANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClNO2/c1-18-8-6-7-11-20(18)17-28-24-15-22(25)21(14-23(24)27-2)16-26-13-12-19-9-4-3-5-10-19/h6-9,11,14-15,26H,3-5,10,12-13,16-17H2,1-2H3.
What are the key properties of N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine has a molecular weight of 399.96 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 66530230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).