4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride

C14H21ClN2O5 — CID 87650425

IUPAC4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride
SMILESCCN(CC)C(C)Oc1ccc(C=O)c([N+](=O)[O-])c1OC.Cl
InChIInChI=1S/C14H20N2O5.ClH/c1-5-15(6-2)10(3)21-12-8-7-11(9-17)13(16(18)19)14(12)20-4;/h7-10H,5-6H2,1-4H3;1H
InChIKeyQMLPCIKNGGFOLM-UHFFFAOYSA-N
MW332.78 g/mol
LogP2.90
Rot. Bonds8

About 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride

4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride (PubChem CID 87650425) has the molecular formula C14H21ClN2O5 and a molecular weight of 332.78 g/mol. Its IUPAC name is 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride
PubChem CID87650425
Molecular FormulaC14H21ClN2O5
Molecular Weight332.78 g/mol
Exact Mass332.11
IUPAC Name4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride
SMILESCCN(CC)C(C)Oc1ccc(C=O)c([N+](=O)[O-])c1OC.Cl
InChIInChI=1S/C14H20N2O5.ClH/c1-5-15(6-2)10(3)21-12-8-7-11(9-17)13(16(18)19)14(12)20-4;/h7-10H,5-6H2,1-4H3;1H
InChIKeyQMLPCIKNGGFOLM-UHFFFAOYSA-N
XLogP2.90
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-methoxy-2-nitrobenzaldehyde
CID 77231457
4-(diethylamino)-5-ethoxy-3-methoxy-2-nitrobenzaldehyde;hydrochloride
CID 87651187
3,4,5-trimethoxy-2-nitrobenzaldehyde
CID 18697918
5-[1-(diethylamino)ethyl]-2-methoxybenzaldehyde
CID 105496652
1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene
CID 91402986
2-chloro-3-methoxy-4-nitrobenzaldehyde
CID 86697803
3-hydroxy-4-methoxy-2-nitrobenzaldehyde;5-hydroxy-4-methoxy-2-nitrobenzaldehyde
CID 87967625
N-[1-[4-[(E)-2-(1H-indazol-3-yl)ethenyl]-2-methoxy-3-nitrophenoxy]ethyl]propane-1-sulfonamide
CID 68999701
4-hydroxy-3-methoxy-5-methyl-2-nitrobenzaldehyde
CID 145018495
3-methoxy-4-nitro-2-nitrosobenzaldehyde
CID 166701066
2-[6-(difluoromethoxy)-3-formyl-2-nitrophenyl]-2-hydroxyacetic acid
CID 171027691
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885

Frequently Asked Questions

What is the IUPAC name of 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride?
The IUPAC name of 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride (CID 87650425) is 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride.
What is the SMILES notation for 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride?
The canonical SMILES for 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride is CCN(CC)C(C)Oc1ccc(C=O)c([N+](=O)[O-])c1OC.Cl.
What is the InChIKey of 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride?
The InChIKey is QMLPCIKNGGFOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5.ClH/c1-5-15(6-2)10(3)21-12-8-7-11(9-17)13(16(18)19)14(12)20-4;/h7-10H,5-6H2,1-4H3;1H.
What are the key properties of 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride?
4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride has a molecular weight of 332.78 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(diethylamino)ethoxy]-3-methoxy-2-nitrobenzaldehyde;hydrochloride is sourced from PubChem (CID 87650425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).