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

C17H21NO2 — CID 43204592

IUPAC2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol
SMILESCC(C)c1cccc(NC(C)c2cc(O)ccc2O)c1
InChIInChI=1S/C17H21NO2/c1-11(2)13-5-4-6-14(9-13)18-12(3)16-10-15(19)7-8-17(16)20/h4-12,18-20H,1-3H3
InChIKeyFRTDWOWOUOEIHX-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.39
Rot. Bonds4

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

2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol (PubChem CID 43204592) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol
PubChem CID43204592
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol
SMILESCC(C)c1cccc(NC(C)c2cc(O)ccc2O)c1
InChIInChI=1S/C17H21NO2/c1-11(2)13-5-4-6-14(9-13)18-12(3)16-10-15(19)7-8-17(16)20/h4-12,18-20H,1-3H3
InChIKeyFRTDWOWOUOEIHX-UHFFFAOYSA-N
XLogP4.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-chloroanilino)ethyl]benzene-1,4-diol
CID 43194193
2-[1-(3,5-dichloro-4-hydroxyanilino)ethyl]benzene-1,4-diol
CID 107679453
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
2-[1-(3-propoxyanilino)ethyl]benzene-1,4-diol
CID 43693728
2-[1-(4-chloroanilino)ethyl]benzene-1,4-diol
CID 43194306
2-[1-(3,4,5-trifluoroanilino)ethyl]benzene-1,4-diol
CID 62809500
2-[1-(2-propan-2-ylanilino)ethyl]benzene-1,4-diol
CID 43192467
2-[1-(4-fluoro-3-methylanilino)ethyl]benzene-1,4-diol
CID 62810903
N-[1-(2-methoxyphenyl)ethyl]-3-propan-2-ylaniline
CID 43106859
2-[1-(4-chloro-3-fluoroanilino)ethyl]benzene-1,4-diol
CID 43721515
5-[1-(2,5-dihydroxyphenyl)ethylamino]-2-fluorobenzoic acid
CID 43727942
N-[1-(2,5-dichlorophenyl)ethyl]-3-propan-2-ylaniline
CID 43098941

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol (CID 43204592) is 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol is CC(C)c1cccc(NC(C)c2cc(O)ccc2O)c1.
What is the InChIKey of 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol?
The InChIKey is FRTDWOWOUOEIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-11(2)13-5-4-6-14(9-13)18-12(3)16-10-15(19)7-8-17(16)20/h4-12,18-20H,1-3H3.
What are the key properties of 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol?
2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol has a molecular weight of 271.36 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-propan-2-ylanilino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 43204592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).