N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride

C25H30ClNO3 — CID 17055041

IUPACN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccc(OC)cc2)ccc1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C25H29NO3.ClH/c1-4-28-25-15-22(17-26-16-20-9-12-23(27-3)13-10-20)11-14-24(25)29-18-21-7-5-19(2)6-8-21;/h5-15,26H,4,16-18H2,1-3H3;1H
InChIKeyMWHPFSRGOAANPC-UHFFFAOYSA-N
MW427.97 g/mol
LogP5.69
Rot. Bonds10

About N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride

N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride (PubChem CID 17055041) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
PubChem CID17055041
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC NameN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
SMILESCCOc1cc(CNCc2ccc(OC)cc2)ccc1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C25H29NO3.ClH/c1-4-28-25-15-22(17-26-16-20-9-12-23(27-3)13-10-20)11-14-24(25)29-18-21-7-5-19(2)6-8-21;/h5-15,26H,4,16-18H2,1-3H3;1H
InChIKeyMWHPFSRGOAANPC-UHFFFAOYSA-N
XLogP5.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.97
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4725302
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methoxyethanamine;hydrochloride
CID 17055029
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6471417
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 17055903
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 2995338
2-[2-ethoxy-4-[[(4-methoxyphenyl)methylamino]methyl]phenoxy]ethanol
CID 29228432
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17054951
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
CID 17209453
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine;dihydrochloride
CID 17054958
1-(4-fluorophenyl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719742
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 6473319

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The IUPAC name of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride (CID 17055041) is N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The canonical SMILES for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride is CCOc1cc(CNCc2ccc(OC)cc2)ccc1OCc1ccc(C)cc1.Cl.
What is the InChIKey of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
The InChIKey is MWHPFSRGOAANPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3.ClH/c1-4-28-25-15-22(17-26-16-20-9-12-23(27-3)13-10-20)11-14-24(25)29-18-21-7-5-19(2)6-8-21;/h5-15,26H,4,16-18H2,1-3H3;1H.
What are the key properties of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride?
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride has a molecular weight of 427.97 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride is sourced from PubChem (CID 17055041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).