1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine

C17H22N2O2 — CID 66413949

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
SMILESCCCn1ccc(CNC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H22N2O2/c1-3-7-19-8-6-14(11-19)10-18-13(2)15-4-5-16-17(9-15)21-12-20-16/h4-6,8-9,11,13,18H,3,7,10,12H2,1-2H3
InChIKeyDLTCWAZHGXIIJW-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.48
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine

1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine (PubChem CID 66413949) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
PubChem CID66413949
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
SMILESCCCn1ccc(CNC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C17H22N2O2/c1-3-7-19-8-6-14(11-19)10-18-13(2)15-4-5-16-17(9-15)21-12-20-16/h4-6,8-9,11,13,18H,3,7,10,12H2,1-2H3
InChIKeyDLTCWAZHGXIIJW-UHFFFAOYSA-N
XLogP3.48
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
CID 66413948
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
1-(3,4-difluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66400310
(1S)-1-(4-fluorophenyl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 81348106
(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 129367476
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine (CID 66413949) is 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine is CCCn1ccc(CNC(C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
The InChIKey is DLTCWAZHGXIIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-7-19-8-6-14(11-19)10-18-13(2)15-4-5-16-17(9-15)21-12-20-16/h4-6,8-9,11,13,18H,3,7,10,12H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine has a molecular weight of 286.38 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine is sourced from PubChem (CID 66413949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).