N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine

C16H26N2O3 — CID 63061031

IUPACN-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc2c(cc1OCCN(C)C)OCO2
InChIInChI=1S/C16H26N2O3/c1-12(2)9-17-10-13-7-15-16(21-11-20-15)8-14(13)19-6-5-18(3)4/h7-8,12,17H,5-6,9-11H2,1-4H3
InChIKeyKVYXVLHFWFYURF-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.10
Rot. Bonds8

About N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine

N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 63061031) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID63061031
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC NameN-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cc2c(cc1OCCN(C)C)OCO2
InChIInChI=1S/C16H26N2O3/c1-12(2)9-17-10-13-7-15-16(21-11-20-15)8-14(13)19-6-5-18(3)4/h7-8,12,17H,5-6,9-11H2,1-4H3
InChIKeyKVYXVLHFWFYURF-UHFFFAOYSA-N
XLogP2.10
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine (CID 63061031) is N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cc2c(cc1OCCN(C)C)OCO2.
What is the InChIKey of N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is KVYXVLHFWFYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-12(2)9-17-10-13-7-15-16(21-11-20-15)8-14(13)19-6-5-18(3)4/h7-8,12,17H,5-6,9-11H2,1-4H3.
What are the key properties of N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 294.40 g/mol, XLogP of 2.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[2-(dimethylamino)ethoxy]-1,3-benzodioxol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63061031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).