3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride

C14H22ClNO4 — CID 171270233

IUPAC3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@](N)(O)c1cc(C=O)ccc1O.Cl
InChIInChI=1S/C14H21NO4.ClH/c1-9(2)3-6-13(18)14(15,19)11-7-10(8-16)4-5-12(11)17;/h4-5,7-9,13,17-19H,3,6,15H2,1-2H3;1H/t13-,14-;/m1./s1
InChIKeyCTXCYBDDDQJSMC-DTPOWOMPSA-N
MW303.79 g/mol
LogP1.53
Rot. Bonds6

About 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride

3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride (PubChem CID 171270233) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride.

Molecular Properties

Compound Name3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride
PubChem CID171270233
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@](N)(O)c1cc(C=O)ccc1O.Cl
InChIInChI=1S/C14H21NO4.ClH/c1-9(2)3-6-13(18)14(15,19)11-7-10(8-16)4-5-12(11)17;/h4-5,7-9,13,17-19H,3,6,15H2,1-2H3;1H/t13-,14-;/m1./s1
InChIKeyCTXCYBDDDQJSMC-DTPOWOMPSA-N
XLogP1.53
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
CID 171267117
3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
CID 171270831
4-[(1S,2S)-1-amino-1,2-dihydroxy-3-methylbutyl]benzaldehyde;hydrochloride
CID 171260840
4-hydroxy-3-[2-(2-hydroxyphenyl)butan-2-yl]benzaldehyde
CID 20556574
4-[(2S,3S)-2,3-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
CID 95790141
4-hydroxy-3-propylbenzaldehyde
CID 57447725
4-[(1S,2S)-1-amino-1,2-dihydroxy-3,3-dimethylbutyl]benzaldehyde;hydrochloride
CID 171260844
2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
CID 171261429
4-[3-hydroxybutyl(methyl)amino]-3-(trifluoromethyl)benzaldehyde
CID 113499664
3-amino-4-(3-methylbutoxy)benzaldehyde
CID 82057087
2-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride?
The IUPAC name of 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride (CID 171270233) is 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride.
What is the SMILES notation for 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride?
The canonical SMILES for 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride is CC(C)CC[C@@H](O)[C@](N)(O)c1cc(C=O)ccc1O.Cl.
What is the InChIKey of 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride?
The InChIKey is CTXCYBDDDQJSMC-DTPOWOMPSA-N. The full InChI is InChI=1S/C14H21NO4.ClH/c1-9(2)3-6-13(18)14(15,19)11-7-10(8-16)4-5-12(11)17;/h4-5,7-9,13,17-19H,3,6,15H2,1-2H3;1H/t13-,14-;/m1./s1.
What are the key properties of 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride?
3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 1.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]-4-hydroxybenzaldehyde;hydrochloride is sourced from PubChem (CID 171270233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).