2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde

C10H13NO2 — CID 117277988

IUPAC2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde
SMILESCc1ccc(C(N)CO)c(C=O)c1
InChIInChI=1S/C10H13NO2/c1-7-2-3-9(10(11)6-13)8(4-7)5-12/h2-5,10,13H,6,11H2,1H3
InChIKeyPFLPHQSPEOKQMI-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.80
Rot. Bonds3

About 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde

2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde (PubChem CID 117277988) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde
PubChem CID117277988
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde
SMILESCc1ccc(C(N)CO)c(C=O)c1
InChIInChI=1S/C10H13NO2/c1-7-2-3-9(10(11)6-13)8(4-7)5-12/h2-5,10,13H,6,11H2,1H3
InChIKeyPFLPHQSPEOKQMI-UHFFFAOYSA-N
XLogP0.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-(2,4-dimethylphenyl)ethanol
CID 42579716
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylphenol
CID 55277705
2-[(1S)-1-amino-2-hydroxyethyl]-5-methylbenzoic acid
CID 55274516
(2S)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171201973
(2R)-2-amino-2-(2-fluoro-4-methylphenyl)ethanol;hydrochloride
CID 171221518
2-amino-2-(2-ethyl-5-methylphenyl)ethanol
CID 55283638
2-(2-formyl-4-methylphenyl)-2-hydroxyacetic acid
CID 117284304
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide
CID 171899102
(2S)-2-amino-2-(2-iodo-5-methylphenyl)ethanol
CID 66515904
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877603
(2S)-2-amino-2-(2-methoxy-5-methylphenyl)ethanol
CID 55278412
(2S)-2-amino-2-(5-methyl-2-nitrophenyl)ethanol
CID 130607743

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde?
The IUPAC name of 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde (CID 117277988) is 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde.
What is the SMILES notation for 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde?
The canonical SMILES for 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde is Cc1ccc(C(N)CO)c(C=O)c1.
What is the InChIKey of 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde?
The InChIKey is PFLPHQSPEOKQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-2-3-9(10(11)6-13)8(4-7)5-12/h2-5,10,13H,6,11H2,1H3.
What are the key properties of 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde?
2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde has a molecular weight of 179.22 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde is sourced from PubChem (CID 117277988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).