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

C23H28ClNO2 — CID 17210027

IUPACN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCOc1cccc(CNCCC2=CCCCC2)c1OCc1ccccc1Cl
InChIInChI=1S/C23H28ClNO2/c1-26-22-13-7-11-19(16-25-15-14-18-8-3-2-4-9-18)23(22)27-17-20-10-5-6-12-21(20)24/h5-8,10-13,25H,2-4,9,14-17H2,1H3
InChIKeyRBJBUNJLYVDYAR-UHFFFAOYSA-N
MW385.94 g/mol
LogP5.91
Rot. Bonds9

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

N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (PubChem CID 17210027) has the molecular formula C23H28ClNO2 and a molecular weight of 385.94 g/mol. Its IUPAC name is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
PubChem CID17210027
Molecular FormulaC23H28ClNO2
Molecular Weight385.94 g/mol
Exact Mass385.18
IUPAC NameN-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
SMILESCOc1cccc(CNCCC2=CCCCC2)c1OCc1ccccc1Cl
InChIInChI=1S/C23H28ClNO2/c1-26-22-13-7-11-19(16-25-15-14-18-8-3-2-4-9-18)23(22)27-17-20-10-5-6-12-21(20)24/h5-8,10-13,25H,2-4,9,14-17H2,1H3
InChIKeyRBJBUNJLYVDYAR-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-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66530230
N-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methyl]-2-(cyclohexen-1-yl)ethanamine;hydrochloride
CID 17210034
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66532788
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17208009
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724093
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291687
2-(cyclohexen-1-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 17206520
5-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol;hydrochloride
CID 17211541
N-[(2-chlorophenyl)methyl]-1-(3-methoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17289767
2-(cyclohexen-1-yl)-N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]ethanamine
CID 54847740
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721442
N-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine
CID 66535369

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The IUPAC name of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine (CID 17210027) is N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine.
What is the SMILES notation for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The canonical SMILES for N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is COc1cccc(CNCCC2=CCCCC2)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
The InChIKey is RBJBUNJLYVDYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO2/c1-26-22-13-7-11-19(16-25-15-14-18-8-3-2-4-9-18)23(22)27-17-20-10-5-6-12-21(20)24/h5-8,10-13,25H,2-4,9,14-17H2,1H3.
What are the key properties of N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine?
N-[[2-[(2-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-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(cyclohexen-1-yl)ethanamine is sourced from PubChem (CID 17210027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).