2-[(3-indol-1-ylpropylamino)methyl]phenol

C18H20N2O — CID 28716078

IUPAC2-[(3-indol-1-ylpropylamino)methyl]phenol
SMILESOc1ccccc1CNCCCn1ccc2ccccc21
InChIInChI=1S/C18H20N2O/c21-18-9-4-2-7-16(18)14-19-11-5-12-20-13-10-15-6-1-3-8-17(15)20/h1-4,6-10,13,19,21H,5,11-12,14H2
InChIKeyXLKYUMRECGGREY-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.53
Rot. Bonds6

About 2-[(3-indol-1-ylpropylamino)methyl]phenol

2-[(3-indol-1-ylpropylamino)methyl]phenol (PubChem CID 28716078) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[(3-indol-1-ylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(3-indol-1-ylpropylamino)methyl]phenol
PubChem CID28716078
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[(3-indol-1-ylpropylamino)methyl]phenol
SMILESOc1ccccc1CNCCCn1ccc2ccccc21
InChIInChI=1S/C18H20N2O/c21-18-9-4-2-7-16(18)14-19-11-5-12-20-13-10-15-6-1-3-8-17(15)20/h1-4,6-10,13,19,21H,5,11-12,14H2
InChIKeyXLKYUMRECGGREY-UHFFFAOYSA-N
XLogP3.53
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-indol-1-yl-N-(1H-pyrazol-5-ylmethyl)propan-1-amine
CID 43662482
3-indol-1-yl-N-(thiadiazol-4-ylmethyl)propan-1-amine
CID 43664066
1-[[2-(hydroxymethyl)phenyl]methyl]-3-(3-indol-1-ylpropyl)urea
CID 110911712
3-indol-1-ylpropane-1-thiol
CID 139540347
2,2-difluoro-N-(3-indol-1-ylpropyl)acetamide
CID 113218212
3-indol-1-ylpropan-1-amine
CID 2512786
1-(3-iodopropyl)indole
CID 11323600
1-(3-fluoropropyl)indole
CID 81113690
(2S)-N-(3-indol-1-ylpropyl)-2-methylsulfonylpropanamide
CID 94154350
N-[2-[2-(3-indol-1-ylpropylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166420765
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653

Frequently Asked Questions

What is the IUPAC name of 2-[(3-indol-1-ylpropylamino)methyl]phenol?
The IUPAC name of 2-[(3-indol-1-ylpropylamino)methyl]phenol (CID 28716078) is 2-[(3-indol-1-ylpropylamino)methyl]phenol.
What is the SMILES notation for 2-[(3-indol-1-ylpropylamino)methyl]phenol?
The canonical SMILES for 2-[(3-indol-1-ylpropylamino)methyl]phenol is Oc1ccccc1CNCCCn1ccc2ccccc21.
What is the InChIKey of 2-[(3-indol-1-ylpropylamino)methyl]phenol?
The InChIKey is XLKYUMRECGGREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c21-18-9-4-2-7-16(18)14-19-11-5-12-20-13-10-15-6-1-3-8-17(15)20/h1-4,6-10,13,19,21H,5,11-12,14H2.
What are the key properties of 2-[(3-indol-1-ylpropylamino)methyl]phenol?
2-[(3-indol-1-ylpropylamino)methyl]phenol has a molecular weight of 280.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-indol-1-ylpropylamino)methyl]phenol is sourced from PubChem (CID 28716078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).