N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

C27H32ClNO4 — CID 66531293

IUPACN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C27H32ClNO4/c1-5-32-26-15-22(17-29-12-11-20-9-10-24(30-3)25(14-20)31-4)23(28)16-27(26)33-18-21-8-6-7-19(2)13-21/h6-10,13-16,29H,5,11-12,17-18H2,1-4H3
InChIKeyXSDAYOARXDQLFP-UHFFFAOYSA-N
MW470.01 g/mol
LogP5.98
Rot. Bonds12

About N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine

N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 66531293) has the molecular formula C27H32ClNO4 and a molecular weight of 470.01 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID66531293
Molecular FormulaC27H32ClNO4
Molecular Weight470.01 g/mol
Exact Mass469.20
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C27H32ClNO4/c1-5-32-26-15-22(17-29-12-11-20-9-10-24(30-3)25(14-20)31-4)23(28)16-27(26)33-18-21-8-6-7-19(2)13-21/h6-10,13-16,29H,5,11-12,17-18H2,1-4H3
InChIKeyXSDAYOARXDQLFP-UHFFFAOYSA-N
XLogP5.98
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.01
LogP ≤ 55.98
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-chloro-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531741
N-[[2-chloro-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531671
N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66531064
N-[[2-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66529468
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66529950
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66538020
N-[[2-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66529796
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66529963
N-[[2-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66531453
N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine
CID 66530676
3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540707
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17290516

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine (CID 66531293) is N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is CCOc1cc(CNCCc2ccc(OC)c(OC)c2)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is XSDAYOARXDQLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClNO4/c1-5-32-26-15-22(17-29-12-11-20-9-10-24(30-3)25(14-20)31-4)23(28)16-27(26)33-18-21-8-6-7-19(2)13-21/h6-10,13-16,29H,5,11-12,17-18H2,1-4H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine?
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 470.01 g/mol, XLogP of 5.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 66531293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).