N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine

C16H22N2O — CID 107234807

IUPACN-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1c(C)c2ccccc2n1C
InChIInChI=1S/C16H22N2O/c1-4-19-11-7-10-17-12-16-13(2)14-8-5-6-9-15(14)18(16)3/h4-6,8-9,17H,1,7,10-12H2,2-3H3
InChIKeyYPRGDXLNPKJFEX-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.13
Rot. Bonds7

About N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine

N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine (PubChem CID 107234807) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine.

Molecular Properties

Compound NameN-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine
PubChem CID107234807
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine
SMILESC=COCCCNCc1c(C)c2ccccc2n1C
InChIInChI=1S/C16H22N2O/c1-4-19-11-7-10-17-12-16-13(2)14-8-5-6-9-15(14)18(16)3/h4-6,8-9,17H,1,7,10-12H2,2-3H3
InChIKeyYPRGDXLNPKJFEX-UHFFFAOYSA-N
XLogP3.13
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine?
The IUPAC name of N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine (CID 107234807) is N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine.
What is the SMILES notation for N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine?
The canonical SMILES for N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine is C=COCCCNCc1c(C)c2ccccc2n1C.
What is the InChIKey of N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine?
The InChIKey is YPRGDXLNPKJFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-19-11-7-10-17-12-16-13(2)14-8-5-6-9-15(14)18(16)3/h4-6,8-9,17H,1,7,10-12H2,2-3H3.
What are the key properties of N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine?
N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine has a molecular weight of 258.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dimethylindol-2-yl)methyl]-3-ethenoxypropan-1-amine is sourced from PubChem (CID 107234807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).