2-[1-(4-propylanilino)ethyl]benzene-1,3-diol

C17H21NO2 — CID 107710477

IUPAC2-[1-(4-propylanilino)ethyl]benzene-1,3-diol
SMILESCCCc1ccc(NC(C)c2c(O)cccc2O)cc1
InChIInChI=1S/C17H21NO2/c1-3-5-13-8-10-14(11-9-13)18-12(2)17-15(19)6-4-7-16(17)20/h4,6-12,18-20H,3,5H2,1-2H3
InChIKeyFEGHNEGIVKYSNN-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.22
Rot. Bonds5

About 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol

2-[1-(4-propylanilino)ethyl]benzene-1,3-diol (PubChem CID 107710477) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(4-propylanilino)ethyl]benzene-1,3-diol
PubChem CID107710477
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[1-(4-propylanilino)ethyl]benzene-1,3-diol
SMILESCCCc1ccc(NC(C)c2c(O)cccc2O)cc1
InChIInChI=1S/C17H21NO2/c1-3-5-13-8-10-14(11-9-13)18-12(2)17-15(19)6-4-7-16(17)20/h4,6-12,18-20H,3,5H2,1-2H3
InChIKeyFEGHNEGIVKYSNN-UHFFFAOYSA-N
XLogP4.22
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-phenylethyl)-4-propylaniline
CID 43078217
4-propyl-N-[1-(2,4,6-trimethylphenyl)ethyl]aniline
CID 43107132
4-methyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43111793
2-[4-[1-(2,6-difluorophenyl)ethylamino]phenyl]ethanol
CID 61236588
N-[1-(2-bromophenyl)ethyl]-4-propylaniline
CID 43097008
4-chloro-N-[1-(4-propylphenyl)ethyl]aniline
CID 43098857
4-fluoro-N-[1-(4-propylphenyl)ethyl]aniline
CID 43094286
3-[1-(4-butylanilino)ethyl]phenol
CID 43110475
4-propyl-N-[1-(2,4,5-trimethylphenyl)ethyl]aniline
CID 43099731
N-(3-methylpentan-2-yl)-4-propylaniline
CID 43096096
2-methoxy-5-[1-(4-propylphenyl)ethylamino]phenol
CID 43743777
2-[1-(3-fluoro-4-hydroxyanilino)ethyl]benzene-1,3-diol
CID 107711014

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol (CID 107710477) is 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol is CCCc1ccc(NC(C)c2c(O)cccc2O)cc1.
What is the InChIKey of 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol?
The InChIKey is FEGHNEGIVKYSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-5-13-8-10-14(11-9-13)18-12(2)17-15(19)6-4-7-16(17)20/h4,6-12,18-20H,3,5H2,1-2H3.
What are the key properties of 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol?
2-[1-(4-propylanilino)ethyl]benzene-1,3-diol has a molecular weight of 271.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-propylanilino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).