N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

C26H31Cl2NO4 — CID 17290516

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C26H30ClNO4.ClH/c1-4-31-26-16-20(10-12-24(26)32-18-21-7-5-6-8-22(21)27)17-28-14-13-19-9-11-23(29-2)25(15-19)30-3;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H
InChIKeyCWMAOWVWYPZKLP-UHFFFAOYSA-N
MW492.44 g/mol
LogP6.09
Rot. Bonds12

About N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride

N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride (PubChem CID 17290516) has the molecular formula C26H31Cl2NO4 and a molecular weight of 492.44 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
PubChem CID17290516
Molecular FormulaC26H31Cl2NO4
Molecular Weight492.44 g/mol
Exact Mass491.16
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1Cl.Cl
InChIInChI=1S/C26H30ClNO4.ClH/c1-4-31-26-16-20(10-12-24(26)32-18-21-7-5-6-8-22(21)27)17-28-14-13-19-9-11-23(29-2)25(15-19)30-3;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H
InChIKeyCWMAOWVWYPZKLP-UHFFFAOYSA-N
XLogP6.09
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.44
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 4716490
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207224
N'-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215470
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 17209578
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531064
4-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]ethyl]benzenesulfonamide
CID 4718398
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210404
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17292583
N-[[2-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride (CID 17290516) is N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride is CCOc1cc(CNCCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1Cl.Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
The InChIKey is CWMAOWVWYPZKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO4.ClH/c1-4-31-26-16-20(10-12-24(26)32-18-21-7-5-6-8-22(21)27)17-28-14-13-19-9-11-23(29-2)25(15-19)30-3;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride?
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride has a molecular weight of 492.44 g/mol, XLogP of 6.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17290516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).