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

C24H40N2O5 — CID 52995260

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
SMILESCc1ccc(C(CCNCCCN(C)C)C2CCOC(C)(C)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H38N2O.C2H2O4/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20;3-1(4)2(5)6/h7-10,20-21,23H,6,11-17H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyQJMXJTJCOVYZSD-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.37
Rot. Bonds9

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

N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid (PubChem CID 52995260) has the molecular formula C24H40N2O5 and a molecular weight of 436.59 g/mol. Its IUPAC name is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
PubChem CID52995260
Molecular FormulaC24H40N2O5
Molecular Weight436.59 g/mol
Exact Mass436.29
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
SMILESCc1ccc(C(CCNCCCN(C)C)C2CCOC(C)(C)C2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C22H38N2O.C2H2O4/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20;3-1(4)2(5)6/h7-10,20-21,23H,6,11-17H2,1-5H3;(H,3,4)(H,5,6)
InChIKeyQJMXJTJCOVYZSD-UHFFFAOYSA-N
XLogP3.37
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.37
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

2-(2-Isopropyl-4-phenyl-tetrahydro-pyran-4-yl)-ethylamine
CID 16682039
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propyl]-N,N-dimethylethane-1,2-diamine
CID 4973317
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutyl]-N,N-dimethylpropane-1,3-diamine
CID 4871104
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methylphenyl)propyl]-N,N-dimethylpropane-1,3-diamine
CID 4974479
N'-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-3-phenylpropyl]-N,N-dimethylpropane-1,3-diamine
CID 4975739
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-(p-tolyl)propyl)-N2,N2-dimethylethane-1,2-diamine oxalate
CID 52995257
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

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid (CID 52995260) is N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid is Cc1ccc(C(CCNCCCN(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'-dimethylpropane-1,3-diamine;oxalic acid?
The InChIKey is QJMXJTJCOVYZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O.C2H2O4/c1-18-7-9-19(10-8-18)21(11-14-23-13-6-15-24(4)5)20-12-16-25-22(2,3)17-20;3-1(4)2(5)6/h7-10,20-21,23H,6,11-17H2,1-5H3;(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'-dimethylpropane-1,3-diamine;oxalic acid?
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methylphenyl)propyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid has a molecular weight of 436.59 g/mol, XLogP of 3.37, 9 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'-dimethylpropane-1,3-diamine;oxalic acid is sourced from PubChem (CID 52995260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).