N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride

C26H31Cl2NO3 — CID 17207465

IUPACN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2OC)cc(Cl)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C26H30ClNO3.ClH/c1-4-30-25-16-21(17-28-14-13-22-7-5-6-8-24(22)29-3)15-23(27)26(25)31-18-20-11-9-19(2)10-12-20;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H
InChIKeySLKNFELODIICEH-UHFFFAOYSA-N
MW476.44 g/mol
LogP6.39
Rot. Bonds11

About N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride

N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17207465) has the molecular formula C26H31Cl2NO3 and a molecular weight of 476.44 g/mol. Its IUPAC name is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17207465
Molecular FormulaC26H31Cl2NO3
Molecular Weight476.44 g/mol
Exact Mass475.17
IUPAC NameN-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccccc2OC)cc(Cl)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C26H30ClNO3.ClH/c1-4-30-25-16-21(17-28-14-13-22-7-5-6-8-24(22)29-3)15-23(27)26(25)31-18-20-11-9-19(2)10-12-20;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H
InChIKeySLKNFELODIICEH-UHFFFAOYSA-N
XLogP6.39
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055460
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055581
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207246
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207350
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]heptan-1-amine;hydrochloride
CID 17055466
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17293039
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207288
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine;hydrochloride
CID 17055649
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-phenylethanamine
CID 4715762
N-[[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]pentan-1-amine;hydrochloride
CID 17055583
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-1-(4-methylphenyl)methanamine
CID 4723990
N-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 17208508

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride (CID 17207465) is N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride is CCOc1cc(CNCCc2ccccc2OC)cc(Cl)c1OCc1ccc(C)cc1.Cl.
What is the InChIKey of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is SLKNFELODIICEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO3.ClH/c1-4-30-25-16-21(17-28-14-13-22-7-5-6-8-24(22)29-3)15-23(27)26(25)31-18-20-11-9-19(2)10-12-20;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H.
What are the key properties of N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride?
N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 476.44 g/mol, XLogP of 6.39, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17207465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).