N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine

C21H24N2O2 — CID 18923886

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine
SMILESc1ccc2c(c1)OCC(CNCCCCc1c[nH]c3ccccc13)O2
InChIInChI=1S/C21H24N2O2/c1-2-9-19-18(8-1)16(13-23-19)7-5-6-12-22-14-17-15-24-20-10-3-4-11-21(20)25-17/h1-4,8-11,13,17,22-23H,5-7,12,14-15H2
InChIKeyKHXBMZLZKARJJY-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.92
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine (PubChem CID 18923886) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine
PubChem CID18923886
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine
SMILESc1ccc2c(c1)OCC(CNCCCCc1c[nH]c3ccccc13)O2
InChIInChI=1S/C21H24N2O2/c1-2-9-19-18(8-1)16(13-23-19)7-5-6-12-22-14-17-15-24-20-10-3-4-11-21(20)25-17/h1-4,8-11,13,17,22-23H,5-7,12,14-15H2
InChIKeyKHXBMZLZKARJJY-UHFFFAOYSA-N
XLogP3.92
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923893
N-[3-[[4-(1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-yl]methanesulfonamide
CID 18923906
N-(2,3-dihydro-[1,4]dioxino[2,3-e][2,1]benzoxazol-2-ylmethyl)-3-(1H-indol-3-yl)propan-1-amine
CID 22663118
3-[[4-(5-methoxy-1H-indol-3-yl)butylamino]methyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 18923868
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)butanamide
CID 110185473
2-(1H-indol-3-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 78914442
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 62065957
4-(5-fluoro-1H-indol-3-yl)-N-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-2-yl)methyl]butan-1-amine
CID 10251508
4-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butan-1-amine
CID 13289725
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine (CID 18923886) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine is c1ccc2c(c1)OCC(CNCCCCc1c[nH]c3ccccc13)O2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine?
The InChIKey is KHXBMZLZKARJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-2-9-19-18(8-1)16(13-23-19)7-5-6-12-22-14-17-15-24-20-10-3-4-11-21(20)25-17/h1-4,8-11,13,17,22-23H,5-7,12,14-15H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine has a molecular weight of 336.44 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(1H-indol-3-yl)butan-1-amine is sourced from PubChem (CID 18923886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).