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

C25H30ClNO3 — CID 17055084

IUPAC2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cccc(OCc3ccc(C)cc3)c2)cc1OC.Cl
InChIInChI=1S/C25H29NO3.ClH/c1-19-7-9-21(10-8-19)18-29-23-6-4-5-22(15-23)17-26-14-13-20-11-12-24(27-2)25(16-20)28-3;/h4-12,15-16,26H,13-14,17-18H2,1-3H3;1H
InChIKeyXNNFACCDIKKRDE-UHFFFAOYSA-N
MW427.97 g/mol
LogP5.35
Rot. Bonds10

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

2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride (PubChem CID 17055084) has the molecular formula C25H30ClNO3 and a molecular weight of 427.97 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
PubChem CID17055084
Molecular FormulaC25H30ClNO3
Molecular Weight427.97 g/mol
Exact Mass427.19
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cccc(OCc3ccc(C)cc3)c2)cc1OC.Cl
InChIInChI=1S/C25H29NO3.ClH/c1-19-7-9-21(10-8-19)18-29-23-6-4-5-22(15-23)17-26-14-13-20-11-12-24(27-2)25(16-20)28-3;/h4-12,15-16,26H,13-14,17-18H2,1-3H3;1H
InChIKeyXNNFACCDIKKRDE-UHFFFAOYSA-N
XLogP5.35
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 ≤ 55.35
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-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17055075
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 4719341
2-(4-chlorophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17208702
2-(3-methoxyphenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 177381530
N',N'-dimethyl-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 17055135
2-(2-fluorophenyl)-N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride
CID 17294152
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17293841
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289851
2-(2,4-dichlorophenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17209881
N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62315348
2-(4-fluorophenyl)-N-[(3-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17292837
2-(3,4-dimethoxyphenyl)-N-[(4-ethylphenyl)methyl]ethanamine;hydrochloride
CID 17290561

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride (CID 17055084) is 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride is COc1ccc(CCNCc2cccc(OCc3ccc(C)cc3)c2)cc1OC.Cl.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
The InChIKey is XNNFACCDIKKRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3.ClH/c1-19-7-9-21(10-8-19)18-29-23-6-4-5-22(15-23)17-26-14-13-20-11-12-24(27-2)25(16-20)28-3;/h4-12,15-16,26H,13-14,17-18H2,1-3H3;1H.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride?
2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride has a molecular weight of 427.97 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[[3-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17055084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).