N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

C25H28ClNO2 — CID 66531414

IUPACN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCCOc1cc(CNC(C)c2ccccc2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C25H28ClNO2/c1-4-28-24-14-22(16-27-19(3)21-11-6-5-7-12-21)23(26)15-25(24)29-17-20-10-8-9-18(2)13-20/h5-15,19,27H,4,16-17H2,1-3H3
InChIKeyOPMKWKRZIMCXAU-UHFFFAOYSA-N
MW409.96 g/mol
LogP6.48
Rot. Bonds9

About N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (PubChem CID 66531414) has the molecular formula C25H28ClNO2 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
PubChem CID66531414
Molecular FormulaC25H28ClNO2
Molecular Weight409.96 g/mol
Exact Mass409.18
IUPAC NameN-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCCOc1cc(CNC(C)c2ccccc2)c(Cl)cc1OCc1cccc(C)c1
InChIInChI=1S/C25H28ClNO2/c1-4-28-24-14-22(16-27-19(3)21-11-6-5-7-12-21)23(26)15-25(24)29-17-20-10-8-9-18(2)13-20/h5-15,19,27H,4,16-17H2,1-3H3
InChIKeyOPMKWKRZIMCXAU-UHFFFAOYSA-N
XLogP6.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.96
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-4-methylpentanoic acid
CID 66531822
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024
3,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540707
2-[5-chloro-2-ethoxy-4-[[[(1S)-1-phenylethyl]amino]methyl]phenoxy]acetamide
CID 51852671
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
2,5-dichloro-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540746
4-bromo-N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]aniline
CID 66540510
2-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66531425
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 66538020
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
2-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-1-phenylethanol
CID 66531949

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (CID 66531414) is N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is CCOc1cc(CNC(C)c2ccccc2)c(Cl)cc1OCc1cccc(C)c1.
What is the InChIKey of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The InChIKey is OPMKWKRZIMCXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO2/c1-4-28-24-14-22(16-27-19(3)21-11-6-5-7-12-21)23(26)15-25(24)29-17-20-10-8-9-18(2)13-20/h5-15,19,27H,4,16-17H2,1-3H3.
What are the key properties of N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
N-[[2-chloro-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine has a molecular weight of 409.96 g/mol, XLogP of 6.48, 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-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 66531414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).