4-(2,2-dihydroxyethylamino)benzaldehyde

C9H11NO3 — CID 141051359

IUPAC4-(2,2-dihydroxyethylamino)benzaldehyde
SMILESO=Cc1ccc(NCC(O)O)cc1
InChIInChI=1S/C9H11NO3/c11-6-7-1-3-8(4-2-7)10-5-9(12)13/h1-4,6,9-10,12-13H,5H2
InChIKeyOTKCZGVXKXZMIJ-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.22
Rot. Bonds4

About 4-(2,2-dihydroxyethylamino)benzaldehyde

4-(2,2-dihydroxyethylamino)benzaldehyde (PubChem CID 141051359) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-(2,2-dihydroxyethylamino)benzaldehyde.

Molecular Properties

Compound Name4-(2,2-dihydroxyethylamino)benzaldehyde
PubChem CID141051359
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-(2,2-dihydroxyethylamino)benzaldehyde
SMILESO=Cc1ccc(NCC(O)O)cc1
InChIInChI=1S/C9H11NO3/c11-6-7-1-3-8(4-2-7)10-5-9(12)13/h1-4,6,9-10,12-13H,5H2
InChIKeyOTKCZGVXKXZMIJ-UHFFFAOYSA-N
XLogP0.22
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-formylanilino)propane-2-sulfonic acid
CID 57080270
2-(4-formylanilino)acetic acid
CID 21163243
4-(prop-2-enylamino)benzaldehyde
CID 13020046
4-[[hydroxy(methoxy)methyl]amino]benzaldehyde
CID 145005218
4-(2,2-dihydroxyethyl)benzaldehyde
CID 20644922
methyl 3-(4-formylanilino)propanoate
CID 21163305
[4-[(4-formylanilino)methyl]phenyl]boronic acid
CID 125469680
4-[(4-methylphenyl)methylamino]benzaldehyde
CID 89270360
4-(nonadecylamino)benzaldehyde
CID 20556317
N-(4-formylphenyl)formamide
CID 15314216
4-(hydroperoxyamino)benzaldehyde
CID 20722953
N-(4-formylphenyl)-3,3-dimethylbutanamide
CID 106912209

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dihydroxyethylamino)benzaldehyde?
The IUPAC name of 4-(2,2-dihydroxyethylamino)benzaldehyde (CID 141051359) is 4-(2,2-dihydroxyethylamino)benzaldehyde.
What is the SMILES notation for 4-(2,2-dihydroxyethylamino)benzaldehyde?
The canonical SMILES for 4-(2,2-dihydroxyethylamino)benzaldehyde is O=Cc1ccc(NCC(O)O)cc1.
What is the InChIKey of 4-(2,2-dihydroxyethylamino)benzaldehyde?
The InChIKey is OTKCZGVXKXZMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c11-6-7-1-3-8(4-2-7)10-5-9(12)13/h1-4,6,9-10,12-13H,5H2.
What are the key properties of 4-(2,2-dihydroxyethylamino)benzaldehyde?
4-(2,2-dihydroxyethylamino)benzaldehyde has a molecular weight of 181.19 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dihydroxyethylamino)benzaldehyde is sourced from PubChem (CID 141051359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).