6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol

C16H34N2O3 — CID 103540847

IUPAC6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
SMILESCOC1CN(CCCCC(C)(CO)NC(C)C)CC1OC
InChIInChI=1S/C16H34N2O3/c1-13(2)17-16(3,12-19)8-6-7-9-18-10-14(20-4)15(11-18)21-5/h13-15,17,19H,6-12H2,1-5H3
InChIKeyWVCHCPJJGSWZDB-UHFFFAOYSA-N
MW302.46 g/mol
LogP1.25
Rot. Bonds10

About 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol

6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol (PubChem CID 103540847) has the molecular formula C16H34N2O3 and a molecular weight of 302.46 g/mol. Its IUPAC name is 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol.

Molecular Properties

Compound Name6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
PubChem CID103540847
Molecular FormulaC16H34N2O3
Molecular Weight302.46 g/mol
Exact Mass302.26
IUPAC Name6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
SMILESCOC1CN(CCCCC(C)(CO)NC(C)C)CC1OC
InChIInChI=1S/C16H34N2O3/c1-13(2)17-16(3,12-19)8-6-7-9-18-10-14(20-4)15(11-18)21-5/h13-15,17,19H,6-12H2,1-5H3
InChIKeyWVCHCPJJGSWZDB-UHFFFAOYSA-N
XLogP1.25
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propylamino)pentan-1-ol
CID 103540839
6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64791917
5-(3-methoxypiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 102968926
6-(1,3-dihydroisoindol-2-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64786440
6-(2-ethylmorpholin-4-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64795976
4-(3,4-dimethoxypyrrolidin-1-yl)-2-(ethylamino)-2-methylbutan-1-ol
CID 103540799
5-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64795994
5-(3-ethylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64797909
5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 104969013
6-(2-cyclobutylethoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 106206844
5-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 65286449
3-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(methylamino)propan-1-ol
CID 103540808

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The IUPAC name of 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol (CID 103540847) is 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol.
What is the SMILES notation for 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The canonical SMILES for 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol is COC1CN(CCCCC(C)(CO)NC(C)C)CC1OC.
What is the InChIKey of 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
The InChIKey is WVCHCPJJGSWZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O3/c1-13(2)17-16(3,12-19)8-6-7-9-18-10-14(20-4)15(11-18)21-5/h13-15,17,19H,6-12H2,1-5H3.
What are the key properties of 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol?
6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol has a molecular weight of 302.46 g/mol, XLogP of 1.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxypyrrolidin-1-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol is sourced from PubChem (CID 103540847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).