bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate

C54H62N2O6-2 — CID 21152509

IUPACbis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate
SMILESCc1ccc(C(OCCNC(C)(C)Cc2ccccc2)c2ccccc2)cc1.Cc1ccc(C(OCCNC(C)(C)Cc2ccccc2)c2ccccc2)cc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C26H31NO.C2H2O4/c2*1-21-14-16-24(17-15-21)25(23-12-8-5-9-13-23)28-19-18-27-26(2,3)20-22-10-6-4-7-11-22;3-1(4)2(5)6/h2*4-17,25,27H,18-20H2,1-3H3;(H,3,4)(H,5,6)/p-2
InChIKeyOCYOKMYWMRSBLL-UHFFFAOYSA-L
MW835.10 g/mol
LogP7.91
Rot. Bonds18

About bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate

bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate (PubChem CID 21152509) has the molecular formula C54H62N2O6-2 and a molecular weight of 835.10 g/mol. Its IUPAC name is bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate.

Molecular Properties

Compound Namebis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate
PubChem CID21152509
Molecular FormulaC54H62N2O6-2
Molecular Weight835.10 g/mol
Exact Mass834.46
IUPAC Namebis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate
SMILESCc1ccc(C(OCCNC(C)(C)Cc2ccccc2)c2ccccc2)cc1.Cc1ccc(C(OCCNC(C)(C)Cc2ccccc2)c2ccccc2)cc1.O=C([O-])C(=O)[O-]
InChIInChI=1S/2C26H31NO.C2H2O4/c2*1-21-14-16-24(17-15-21)25(23-12-8-5-9-13-23)28-19-18-27-26(2,3)20-22-10-6-4-7-11-22;3-1(4)2(5)6/h2*4-17,25,27H,18-20H2,1-3H3;(H,3,4)(H,5,6)/p-2
InChIKeyOCYOKMYWMRSBLL-UHFFFAOYSA-L
XLogP7.91
TPSA122.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.10
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]propan-1-amine
CID 121338178
1-methyl-4-[phenyl(propoxy)methyl]benzene
CID 54382280
N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]cyclohexanamine
CID 23276329
lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate
CID 68724058
N,N-dimethyl-2-[(4-methylphenyl)-phenylmethoxy]ethanamine oxide
CID 20838241
trimethyl-[2-[(S)-(4-methylphenyl)-phenylmethoxy]ethyl]azanium
CID 786818
3-hydroxy-4-[(2-methyl-1-phenylpropan-2-yl)amino]butanoic acid
CID 114264140
3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid
CID 68723668
3-[(2-methyl-1-phenylpropan-2-yl)amino]propan-1-ol
CID 110174091
3-[(2-methyl-1-phenylpropan-2-yl)amino]-1-(4-methylthiophen-2-yl)propan-1-one
CID 70926284
(4-methylphenyl)methyl 2-benzhydryloxyacetate
CID 22159799
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934

Frequently Asked Questions

What is the IUPAC name of bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate?
The IUPAC name of bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate (CID 21152509) is bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate.
What is the SMILES notation for bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate?
The canonical SMILES for bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate is Cc1ccc(C(OCCNC(C)(C)Cc2ccccc2)c2ccccc2)cc1.Cc1ccc(C(OCCNC(C)(C)Cc2ccccc2)c2ccccc2)cc1.O=C([O-])C(=O)[O-].
What is the InChIKey of bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate?
The InChIKey is OCYOKMYWMRSBLL-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H31NO.C2H2O4/c2*1-21-14-16-24(17-15-21)25(23-12-8-5-9-13-23)28-19-18-27-26(2,3)20-22-10-6-4-7-11-22;3-1(4)2(5)6/h2*4-17,25,27H,18-20H2,1-3H3;(H,3,4)(H,5,6)/p-2.
What are the key properties of bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate?
bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate has a molecular weight of 835.10 g/mol, XLogP of 7.91, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methyl-N-[2-[(4-methylphenyl)-phenylmethoxy]ethyl]-1-phenylpropan-2-amine);oxalate is sourced from PubChem (CID 21152509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).