N-(1H-indol-3-ylmethyl)-4-propoxyaniline

C18H20N2O — CID 62327281

IUPACN-(1H-indol-3-ylmethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H20N2O/c1-2-11-21-16-9-7-15(8-10-16)19-12-14-13-20-18-6-4-3-5-17(14)18/h3-10,13,19-20H,2,11-12H2,1H3
InChIKeyGDWHGCWBCLLYIW-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.57
Rot. Bonds6

About N-(1H-indol-3-ylmethyl)-4-propoxyaniline

N-(1H-indol-3-ylmethyl)-4-propoxyaniline (PubChem CID 62327281) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is N-(1H-indol-3-ylmethyl)-4-propoxyaniline.

Molecular Properties

Compound NameN-(1H-indol-3-ylmethyl)-4-propoxyaniline
PubChem CID62327281
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC NameN-(1H-indol-3-ylmethyl)-4-propoxyaniline
SMILESCCCOc1ccc(NCc2c[nH]c3ccccc23)cc1
InChIInChI=1S/C18H20N2O/c1-2-11-21-16-9-7-15(8-10-16)19-12-14-13-20-18-6-4-3-5-17(14)18/h3-10,13,19-20H,2,11-12H2,1H3
InChIKeyGDWHGCWBCLLYIW-UHFFFAOYSA-N
XLogP4.57
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(1H-indol-3-ylmethyl)aniline
CID 672214
N-(1H-indol-3-ylmethyl)-2-phenoxyethanamine
CID 60663580
4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(1H-indol-3-ylmethyl)aniline
CID 71764616
2-[4-(1H-indol-3-ylmethylamino)phenyl]acetonitrile
CID 60681635
4-methoxy-N-[(5-methoxy-1H-indol-3-yl)methyl]aniline
CID 20509727
4-ethoxy-N-[(2-propoxyphenyl)methyl]aniline
CID 39386882
2-butoxy-N-(1H-indol-3-ylmethyl)ethanamine
CID 62325957
4-(difluoromethylsulfanyl)-N-(1H-indol-3-ylmethyl)aniline
CID 60678344
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
3-fluoro-N-(1H-indol-3-ylmethyl)-4-methoxyaniline
CID 60980784
4-fluoro-N-(1H-indol-3-ylmethyl)-3-methoxyaniline
CID 114838759
4-ethoxy-N-(naphthalen-1-ylmethyl)aniline
CID 964344

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-ylmethyl)-4-propoxyaniline?
The IUPAC name of N-(1H-indol-3-ylmethyl)-4-propoxyaniline (CID 62327281) is N-(1H-indol-3-ylmethyl)-4-propoxyaniline.
What is the SMILES notation for N-(1H-indol-3-ylmethyl)-4-propoxyaniline?
The canonical SMILES for N-(1H-indol-3-ylmethyl)-4-propoxyaniline is CCCOc1ccc(NCc2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-(1H-indol-3-ylmethyl)-4-propoxyaniline?
The InChIKey is GDWHGCWBCLLYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-2-11-21-16-9-7-15(8-10-16)19-12-14-13-20-18-6-4-3-5-17(14)18/h3-10,13,19-20H,2,11-12H2,1H3.
What are the key properties of N-(1H-indol-3-ylmethyl)-4-propoxyaniline?
N-(1H-indol-3-ylmethyl)-4-propoxyaniline has a molecular weight of 280.37 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-ylmethyl)-4-propoxyaniline is sourced from PubChem (CID 62327281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).