4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde

C19H24N2O4 — CID 6603854

IUPAC4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde
SMILESC[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1
InChIInChI=1S/C19H24N2O4/c1-13(8-14-2-4-15(11-22)5-3-14)20-10-19(25)16-6-7-18(24)17(9-16)21-12-23/h2-7,9,11,13,19-21,23-25H,8,10,12H2,1H3/t13-,19+/m0/s1
InChIKeyKQYRMZUHUNAFOD-ORAYPTAESA-N
MW344.41 g/mol
LogP1.82
Rot. Bonds9

About 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde

4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde (PubChem CID 6603854) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde.

Molecular Properties

Compound Name4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde
PubChem CID6603854
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde
SMILESC[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1
InChIInChI=1S/C19H24N2O4/c1-13(8-14-2-4-15(11-22)5-3-14)20-10-19(25)16-6-7-18(24)17(9-16)21-12-23/h2-7,9,11,13,19-21,23-25H,8,10,12H2,1H3/t13-,19+/m0/s1
InChIKeyKQYRMZUHUNAFOD-ORAYPTAESA-N
XLogP1.82
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-4-{[(2-phenylethyl)amino]methyl}benzamide
CID 25158538
N-(2-hydroxy-5-phenylphenyl)-4-{[(2-methylpropyl)amino]methyl}benzamide
CID 25158540
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
4-{4-[2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-piperidin-1-yl}-benzamide
CID 10575455
(R*,R*)-N-[2-hydroxy-5-[1-hydroxy-2-[[2-(4-methoxyphenyl)-1-methylethyl]amino]ethyl]phenyl]formamide
CID 11957546
4-{(R)-1-[(R)-2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-2-phenyl-ethyl}-benzamide
CID 18662692
2-[4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]phenyl]acetamide
CID 18662693
4-{(R)-1-[(R)-2-Hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-2-phenyl-ethyl}-N-methyl-benzamide
CID 18662696
4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]-N,N-dimethylbenzamide
CID 18662698
N-Hydroxy-4-{(R)-1-[(R)-2-hydroxy-2-(4-hydroxy-3-methanesulfonylamino-phenyl)-ethylamino]-2-phenyl-ethyl}-benzamide
CID 44333890
methyl 4-[(1R)-1-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-2-phenylethyl]benzoate
CID 44333920
4-[(2S)-1-anilino-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]-1-oxopropan-2-yl]benzamide
CID 44344714

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde?
The IUPAC name of 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde (CID 6603854) is 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde.
What is the SMILES notation for 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde?
The canonical SMILES for 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde is C[C@@H](Cc1ccc(C=O)cc1)NC[C@@H](O)c1ccc(O)c(NCO)c1.
What is the InChIKey of 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde?
The InChIKey is KQYRMZUHUNAFOD-ORAYPTAESA-N. The full InChI is InChI=1S/C19H24N2O4/c1-13(8-14-2-4-15(11-22)5-3-14)20-10-19(25)16-6-7-18(24)17(9-16)21-12-23/h2-7,9,11,13,19-21,23-25H,8,10,12H2,1H3/t13-,19+/m0/s1.
What are the key properties of 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde?
4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde has a molecular weight of 344.41 g/mol, XLogP of 1.82, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethylamino)phenyl]ethyl]amino]propyl]benzaldehyde is sourced from PubChem (CID 6603854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).