3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride

C15H24ClNO3 — CID 171270831

IUPAC3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
SMILESCO[C@](N)(c1cccc(C=O)c1)[C@H](O)CCC(C)C.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-11(2)7-8-14(18)15(16,19-3)13-6-4-5-12(9-13)10-17;/h4-6,9-11,14,18H,7-8,16H2,1-3H3;1H/t14-,15-;/m1./s1
InChIKeyWUBJKTYNHFCQOJ-CTHHTMFSSA-N
MW301.81 g/mol
LogP2.48
Rot. Bonds7

About 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride

3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride (PubChem CID 171270831) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride.

Molecular Properties

Compound Name3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
PubChem CID171270831
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
SMILESCO[C@](N)(c1cccc(C=O)c1)[C@H](O)CCC(C)C.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-11(2)7-8-14(18)15(16,19-3)13-6-4-5-12(9-13)10-17;/h4-6,9-11,14,18H,7-8,16H2,1-3H3;1H/t14-,15-;/m1./s1
InChIKeyWUBJKTYNHFCQOJ-CTHHTMFSSA-N
XLogP2.48
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 52.48
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-hydroxy-1-methoxyhexyl]benzaldehyde;hydrochloride
CID 171264747
3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride
CID 171270233
ethyl 3-(3-formylphenyl)-2,3-dihydroxy-3-methoxypropanoate
CID 171867423
3-(2-hydroxy-3,3-dimethylbutan-2-yl)benzaldehyde
CID 115024778
2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
CID 171267117
ethyl 2,2-difluoro-2-(3-formylphenyl)acetate
CID 118646999
3-(4-methylpentyl)benzaldehyde
CID 139685907
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
3-[dichloro-(3-formylphenyl)methyl]benzaldehyde
CID 57260352
3-(1,1,2,2-tetrafluoroethyl)benzaldehyde
CID 84722173
benzene-1,3-dicarbaldehyde;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 170425148

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride?
The IUPAC name of 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride (CID 171270831) is 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride.
What is the SMILES notation for 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride?
The canonical SMILES for 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride is CO[C@](N)(c1cccc(C=O)c1)[C@H](O)CCC(C)C.Cl.
What is the InChIKey of 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride?
The InChIKey is WUBJKTYNHFCQOJ-CTHHTMFSSA-N. The full InChI is InChI=1S/C15H23NO3.ClH/c1-11(2)7-8-14(18)15(16,19-3)13-6-4-5-12(9-13)10-17;/h4-6,9-11,14,18H,7-8,16H2,1-3H3;1H/t14-,15-;/m1./s1.
What are the key properties of 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride?
3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride has a molecular weight of 301.81 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride is sourced from PubChem (CID 171270831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).