4-(Diethylamino)-2-Hydroxybenzaldehyde

CAS: 17754-90-4 | C11H15NO2

2D Structure

Loading 3D structure...

CAS Registry Number

17754-90-4

SMILES

CCN(CC)c1ccc(C=O)c(O)c1

InChI Key

XFVZSRRZZNLWBW-UHFFFAOYSA-N

InChI

InChI=1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	193.25 g/mol	CAS Common Chemistry
	193.24599999999998 g/mol	RDKit
	193.246 g/mol	RDKit
Canonical SMILES	O=CC1=CC=C(C=C1O)N(CC)CC	CAS Common Chemistry
InChI	InChI=1S/C11H15NO2/c1-3-12(4-2)10-6-5-9(8-13)11(14)7-10/h5-8,14H,3-4H2,1-2H3	CAS Common Chemistry
InChI Key	InChIKey=XFVZSRRZZNLWBW-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	227-228 °C	CAS Common Chemistry
Name	4-(Diethylamino)-2-hydroxybenzaldehyde	CAS Common Chemistry
Heavy Atom Count	14	RDKit
Hydrogen Bond Acceptors	3	RDKit
Hydrogen Bond Donors	1	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	40.540000000000006 Å²	RDKit
	40.54 Å²	RDKit
	40.31 Å²	chempirical lib
LogP	2.0508999999999995	RDKit
	2.0509	RDKit
	1.98	chempirical lib
Molar Refractivity	57.05530000000004 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3636	RDKit
	0.36	chempirical lib
Exact Mass	193.11027872 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C11H15NO2.