3-[(5-propoxyindol-1-yl)methyl]aniline

C18H20N2O — CID 80648798

IUPAC3-[(5-propoxyindol-1-yl)methyl]aniline
SMILESCCCOc1ccc2c(ccn2Cc2cccc(N)c2)c1
InChIInChI=1S/C18H20N2O/c1-2-10-21-17-6-7-18-15(12-17)8-9-20(18)13-14-4-3-5-16(19)11-14/h3-9,11-12H,2,10,13,19H2,1H3
InChIKeyAFGLWIFFHLKWOU-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.06
Rot. Bonds5

About 3-[(5-propoxyindol-1-yl)methyl]aniline

3-[(5-propoxyindol-1-yl)methyl]aniline (PubChem CID 80648798) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[(5-propoxyindol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(5-propoxyindol-1-yl)methyl]aniline
PubChem CID80648798
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name3-[(5-propoxyindol-1-yl)methyl]aniline
SMILESCCCOc1ccc2c(ccn2Cc2cccc(N)c2)c1
InChIInChI=1S/C18H20N2O/c1-2-10-21-17-6-7-18-15(12-17)8-9-20(18)13-14-4-3-5-16(19)11-14/h3-9,11-12H,2,10,13,19H2,1H3
InChIKeyAFGLWIFFHLKWOU-UHFFFAOYSA-N
XLogP4.06
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-fluorophenyl)methyl]-5-propoxyindole
CID 116625580
1-[(5-methyl-3-pyridinyl)methyl]-5-propoxyindole
CID 102879254
2-(5-propoxyindol-1-yl)ethanamine
CID 80643088
5-propoxy-1-(thiophen-2-ylmethyl)indole
CID 116625667
1-(3-methylsulfonylpropyl)-5-propoxyindole
CID 116625606
1-[(3-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethoxy)indole
CID 175357552
1-(2-methylbutyl)-5-propoxyindole
CID 116625570
5-propoxy-1-(2-pyrazol-1-ylethyl)indole
CID 116625600
1-[(5-bromo-2-pyridinyl)methyl]-5-propoxyindole
CID 116625540
2-methyl-5-[(5-propoxyindol-1-yl)methyl]-1,3,4-oxadiazole
CID 116625614
1-[(3-iodophenyl)methyl]indol-5-amine
CID 156881409
5-propoxy-1-(2-pyrrolidin-1-ylethyl)indole
CID 116625520

Frequently Asked Questions

What is the IUPAC name of 3-[(5-propoxyindol-1-yl)methyl]aniline?
The IUPAC name of 3-[(5-propoxyindol-1-yl)methyl]aniline (CID 80648798) is 3-[(5-propoxyindol-1-yl)methyl]aniline.
What is the SMILES notation for 3-[(5-propoxyindol-1-yl)methyl]aniline?
The canonical SMILES for 3-[(5-propoxyindol-1-yl)methyl]aniline is CCCOc1ccc2c(ccn2Cc2cccc(N)c2)c1.
What is the InChIKey of 3-[(5-propoxyindol-1-yl)methyl]aniline?
The InChIKey is AFGLWIFFHLKWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-10-21-17-6-7-18-15(12-17)8-9-20(18)13-14-4-3-5-16(19)11-14/h3-9,11-12H,2,10,13,19H2,1H3.
What are the key properties of 3-[(5-propoxyindol-1-yl)methyl]aniline?
3-[(5-propoxyindol-1-yl)methyl]aniline has a molecular weight of 280.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-propoxyindol-1-yl)methyl]aniline is sourced from PubChem (CID 80648798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).