2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde

C9H12N2O2 — CID 131098097

IUPAC2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde
SMILESNC[C@](N)(O)c1ccccc1C=O
InChIInChI=1S/C9H12N2O2/c10-6-9(11,13)8-4-2-1-3-7(8)5-12/h1-5,13H,6,10-11H2/t9-/m0/s1
InChIKeyGEIJWLWMWNAZCT-VIFPVBQESA-N
MW180.21 g/mol
LogP-0.44
Rot. Bonds3

About 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde

2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde (PubChem CID 131098097) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde.

Molecular Properties

Compound Name2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde
PubChem CID131098097
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde
SMILESNC[C@](N)(O)c1ccccc1C=O
InChIInChI=1S/C9H12N2O2/c10-6-9(11,13)8-4-2-1-3-7(8)5-12/h1-5,13H,6,10-11H2/t9-/m0/s1
InChIKeyGEIJWLWMWNAZCT-VIFPVBQESA-N
XLogP-0.44
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.44
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

2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde
CID 131172309
2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357
2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
CID 171261429
2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
CID 171267117
2-[hydroxy-bis(4-methylphenyl)methyl]benzaldehyde
CID 88982284
3-(2-formylphenyl)-2,3,3-trihydroxypropanamide
CID 171869377
copper;ethane-1,2-diamine;2-hydroxybenzaldehyde
CID 175387187
2-hydroxybenzaldehyde;nickel(2+)
CID 18320961
2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde
CID 171264420
(2R)-2-amino-2-(2-formylphenyl)-2-methoxyacetonitrile
CID 131174641
[4-(aminomethyl)phenyl]methanamine;2-hydroxy-3-(trifluoromethyl)benzaldehyde
CID 175602654
CID 158421076
CID 158421076

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde?
The IUPAC name of 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde (CID 131098097) is 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde.
What is the SMILES notation for 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde?
The canonical SMILES for 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde is NC[C@](N)(O)c1ccccc1C=O.
What is the InChIKey of 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde?
The InChIKey is GEIJWLWMWNAZCT-VIFPVBQESA-N. The full InChI is InChI=1S/C9H12N2O2/c10-6-9(11,13)8-4-2-1-3-7(8)5-12/h1-5,13H,6,10-11H2/t9-/m0/s1.
What are the key properties of 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde?
2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde has a molecular weight of 180.21 g/mol, XLogP of -0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde is sourced from PubChem (CID 131098097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).