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

C16H20N2O2 — CID 66413948

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
SMILESCCn1ccc(CNC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H20N2O2/c1-3-18-7-6-13(10-18)9-17-12(2)14-4-5-15-16(8-14)20-11-19-15/h4-8,10,12,17H,3,9,11H2,1-2H3
InChIKeyRDUBJTUJGBPCCF-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.09
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine (PubChem CID 66413948) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
PubChem CID66413948
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine
SMILESCCn1ccc(CNC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H20N2O2/c1-3-18-7-6-13(10-18)9-17-12(2)14-4-5-15-16(8-14)20-11-19-15/h4-8,10,12,17H,3,9,11H2,1-2H3
InChIKeyRDUBJTUJGBPCCF-UHFFFAOYSA-N
XLogP3.09
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66413949
(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 129367476
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
1-(1,3-benzodioxol-5-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 62755414
(1R)-N-[(1-ethylpyrrol-3-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363119
N-[(1-ethylpyrrol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 66414353
5-[1-[(1-ethylpyrrol-3-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 66416326
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine (CID 66413948) is 1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine is CCn1ccc(CNC(C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine?
The InChIKey is RDUBJTUJGBPCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-18-7-6-13(10-18)9-17-12(2)14-4-5-15-16(8-14)20-11-19-15/h4-8,10,12,17H,3,9,11H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine?
1-(1,3-benzodioxol-5-yl)-N-[(1-ethylpyrrol-3-yl)methyl]ethanamine has a molecular weight of 272.35 g/mol, XLogP of 3.09, 5 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-ethylpyrrol-3-yl)methyl]ethanamine is sourced from PubChem (CID 66413948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).