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

C23H38N2O5 — CID 52995261

IUPACN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
SMILESCN(C)CCCNCCC(c1ccccc1)C1CCOC(C)(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C21H36N2O.C2H2O4/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4;3-1(4)2(5)6/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVYELIKLVNLFCJB-UHFFFAOYSA-N
MW422.57 g/mol
LogP3.06
Rot. Bonds9

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

N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid (PubChem CID 52995261) 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-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid.

Molecular Properties

Compound NameN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
PubChem CID52995261
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC NameN-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid
SMILESCN(C)CCCNCCC(c1ccccc1)C1CCOC(C)(C)C1.O=C(O)C(=O)O
InChIInChI=1S/C21H36N2O.C2H2O4/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4;3-1(4)2(5)6/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3;(H,3,4)(H,5,6)
InChIKeyVYELIKLVNLFCJB-UHFFFAOYSA-N
XLogP3.06
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
The IUPAC name of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid (CID 52995261) is N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid.
What is the SMILES notation for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
The canonical SMILES for N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid is CN(C)CCCNCCC(c1ccccc1)C1CCOC(C)(C)C1.O=C(O)C(=O)O.
What is the InChIKey of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
The InChIKey is VYELIKLVNLFCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O.C2H2O4/c1-21(2)17-19(12-16-24-21)20(18-9-6-5-7-10-18)11-14-22-13-8-15-23(3)4;3-1(4)2(5)6/h5-7,9-10,19-20,22H,8,11-17H2,1-4H3;(H,3,4)(H,5,6).
What are the key properties of N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid?
N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid has a molecular weight of 422.57 g/mol, XLogP of 3.06, 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-phenylpropyl]-N',N'-dimethylpropane-1,3-diamine;oxalic acid is sourced from PubChem (CID 52995261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).