4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride

C14H22ClNO3 — CID 171264747

IUPAC4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride
SMILESCCCC[C@H](O)[C@@](N)(OC)c1ccc(C=O)cc1.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-3-4-5-13(17)14(15,18-2)12-8-6-11(10-16)7-9-12;/h6-10,13,17H,3-5,15H2,1-2H3;1H/t13-,14-;/m0./s1
InChIKeyYWTWCPZSFQKURR-IODNYQNNSA-N
MW287.79 g/mol
LogP2.23
Rot. Bonds7

About 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride

4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride (PubChem CID 171264747) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride
PubChem CID171264747
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride
SMILESCCCC[C@H](O)[C@@](N)(OC)c1ccc(C=O)cc1.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-3-4-5-13(17)14(15,18-2)12-8-6-11(10-16)7-9-12;/h6-10,13,17H,3-5,15H2,1-2H3;1H/t13-,14-;/m0./s1
InChIKeyYWTWCPZSFQKURR-IODNYQNNSA-N
XLogP2.23
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.23
H-Bond Donors ≤ 52
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

4-[(1R,2R)-1-amino-2-hydroxy-1-methoxypentyl]benzaldehyde
CID 171270418
4-[(1S,2S)-1-amino-2-cyclopropyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264711
3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
CID 171270831
4-[(1R,2R)-1-amino-2-cyclohexyl-2-hydroxy-1-methoxyethyl]benzaldehyde
CID 171270398
4-(2-hydroxyhexoxy)benzaldehyde
CID 87847240
4-(5-hydroxynonan-5-yl)benzaldehyde
CID 100961929
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
4-(1,1-diaminopropyl)benzaldehyde
CID 163938145
4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
CID 171260844
4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
CID 171260840
2-ethylhexyl 4-formylbenzoate
CID 138566584
4-(1-oxohexan-2-yloxy)benzaldehyde
CID 88989986

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride?
The IUPAC name of 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride (CID 171264747) is 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride?
The canonical SMILES for 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride is CCCC[C@H](O)[C@@](N)(OC)c1ccc(C=O)cc1.Cl.
What is the InChIKey of 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride?
The InChIKey is YWTWCPZSFQKURR-IODNYQNNSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-3-4-5-13(17)14(15,18-2)12-8-6-11(10-16)7-9-12;/h6-10,13,17H,3-5,15H2,1-2H3;1H/t13-,14-;/m0./s1.
What are the key properties of 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride?
4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-1-amino-2-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171264747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).