3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane

C20H38N2O4 — CID 162524759

IUPAC3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane
SMILESCC.CNCC(C)(C)COCC(C)(C)CN.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H26N2O.C7H6O3.C2H6/c1-10(2,6-12)8-14-9-11(3,4)7-13-5;8-4-5-1-2-6(9)7(10)3-5;1-2/h13H,6-9,12H2,1-5H3;1-4,9-10H;1-2H3
InChIKeyBCJBKVPDPDUFRX-UHFFFAOYSA-N
MW370.53 g/mol
LogP3.17
Rot. Bonds8

About 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane

3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane (PubChem CID 162524759) has the molecular formula C20H38N2O4 and a molecular weight of 370.53 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane
PubChem CID162524759
Molecular FormulaC20H38N2O4
Molecular Weight370.53 g/mol
Exact Mass370.28
IUPAC Name3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane
SMILESCC.CNCC(C)(C)COCC(C)(C)CN.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H26N2O.C7H6O3.C2H6/c1-10(2,6-12)8-14-9-11(3,4)7-13-5;8-4-5-1-2-6(9)7(10)3-5;1-2/h13H,6-9,12H2,1-5H3;1-4,9-10H;1-2H3
InChIKeyBCJBKVPDPDUFRX-UHFFFAOYSA-N
XLogP3.17
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.53
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane?
The IUPAC name of 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane (CID 162524759) is 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane?
The canonical SMILES for 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane is CC.CNCC(C)(C)COCC(C)(C)CN.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane?
The InChIKey is BCJBKVPDPDUFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2O.C7H6O3.C2H6/c1-10(2,6-12)8-14-9-11(3,4)7-13-5;8-4-5-1-2-6(9)7(10)3-5;1-2/h13H,6-9,12H2,1-5H3;1-4,9-10H;1-2H3.
What are the key properties of 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane?
3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane has a molecular weight of 370.53 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde;3-[2,2-dimethyl-3-(methylamino)propoxy]-2,2-dimethylpropan-1-amine;ethane is sourced from PubChem (CID 162524759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).