N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid

C23H38N2O5 — CID 52995257

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
SMILESCc1ccc(C(CCNCCN(C)C)C2CCOC(C)(C)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H36N2O.C2H2O4/c1-17-6-8-18(9-7-17)20(10-12-22-13-14-23(4)5)19-11-15-24-21(2,3)16-19;3-1(4)2(5)6/h6-9,19-20,22H,10-16H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyUCFYPWLJNBYLAA-UHFFFAOYSA-N
MW422.57 g/mol
LogP2.98
Rot. Bonds8

About N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid

N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid (PubChem CID 52995257) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
PubChem CID52995257
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid
SMILESCc1ccc(C(CCNCCN(C)C)C2CCOC(C)(C)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C21H36N2O.C2H2O4/c1-17-6-8-18(9-7-17)20(10-12-22-13-14-23(4)5)19-11-15-24-21(2,3)16-19;3-1(4)2(5)6/h6-9,19-20,22H,10-16H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyUCFYPWLJNBYLAA-UHFFFAOYSA-N
XLogP2.98
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propyl]-N,N-dimethylethane-1,2-diamine
CID 4973317
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(p-tolyl)propyl)-N3,N3-dimethylpropane-1,3-diamine oxalate
CID 52995260
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-N,N-dimethylethane-1,2-diamine
CID 4893494
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]-N,N-dimethylethane-1,2-diamine
CID 4895189
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propyl]-N,N-dimethylpropane-1,3-diamine
CID 4974479
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl)-N3,N3-dimethylpropane-1,3-diamine oxalate
CID 52995262
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl)-N2,N2-dimethylethane-1,2-diamine oxalate
CID 52995247
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl)-N2,N2-dimethylethane-1,2-diamine oxalate
CID 52995248
N1-(3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl)-N3,N3-dimethylpropane-1,3-diamine oxalate
CID 52995261
2-[[3-(2,2-Dimethyloxan-4-yl)-3-phenylpropyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
CID 44663670
3-[[3-(2,2-Dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]amino]propyl-dimethylazanium;2-hydroxy-2-oxoacetate
CID 44663736
2-[[3-(2,2-Dimethyloxan-4-yl)-4-phenylbutyl]amino]ethyl-dimethylazanium;2-hydroxy-2-oxoacetate
CID 44663755

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid (CID 52995257) is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid is Cc1ccc(C(CCNCCN(C)C)C2CCOC(C)(C)C2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid?
The InChIKey is UCFYPWLJNBYLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O.C2H2O4/c1-17-6-8-18(9-7-17)20(10-12-22-13-14-23(4)5)19-11-15-24-21(2,3)16-19;3-1(4)2(5)6/h6-9,19-20,22H,10-16H2,1-5H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid?
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid has a molecular weight of 422.57 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylethane-1,2-diamine;oxalic acid is sourced from PubChem (CID 52995257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).