2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde

C14H21NO3 — CID 171267117

IUPAC2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
SMILESCC(C)CC[C@@H](O)[C@](N)(O)c1ccccc1C=O
InChIInChI=1S/C14H21NO3/c1-10(2)7-8-13(17)14(15,18)12-6-4-3-5-11(12)9-16/h3-6,9-10,13,17-18H,7-8,15H2,1-2H3/t13-,14-/m1/s1
InChIKeyBQSMLZRPFSLVSU-ZIAGYGMSSA-N
MW251.33 g/mol
LogP1.40
Rot. Bonds6

About 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde

2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde (PubChem CID 171267117) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde.

Molecular Properties

Compound Name2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
PubChem CID171267117
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde
SMILESCC(C)CC[C@@H](O)[C@](N)(O)c1ccccc1C=O
InChIInChI=1S/C14H21NO3/c1-10(2)7-8-13(17)14(15,18)12-6-4-3-5-11(12)9-16/h3-6,9-10,13,17-18H,7-8,15H2,1-2H3/t13-,14-/m1/s1
InChIKeyBQSMLZRPFSLVSU-ZIAGYGMSSA-N
XLogP1.40
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.40
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-[(1R,2R)-1-amino-1,2-dihydroxypropyl]benzaldehyde
CID 130957357
2-[(1S,2S)-1-amino-1,2-dihydroxypropyl]benzaldehyde;hydrochloride
CID 171261429
2-(2,5-dimethylhexan-2-yl)benzaldehyde
CID 160505669
2-[(1R)-1,2-diamino-1-hydroxyethyl]benzaldehyde
CID 131098097
2-[(1S)-1-amino-2-fluoro-1-hydroxyethyl]benzaldehyde
CID 131172309
2-[(1S,2S)-1-amino-2-hydroxy-1-methoxy-3-methylbutyl]benzaldehyde
CID 171264420
3-(2-formylphenyl)-2,3,3-trihydroxypropanamide
CID 171869377
3-[(1R,2R)-1-amino-2-hydroxy-1-methoxy-5-methylhexyl]benzaldehyde;hydrochloride
CID 171270831
2-[hydroxy-bis(4-methylphenyl)methyl]benzaldehyde
CID 88982284
2-[(1S,2S)-1-amino-2-cyclopentyl-2-hydroxy-1-methoxyethyl]benzaldehyde;hydrochloride
CID 171264413
2-propan-2-ylsulfinylbenzaldehyde
CID 59841584
1-O-(2-formylphenyl) 3-O-(4-methylpentyl) 2,2-dimethylpropanedioate
CID 91698281

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde?
The IUPAC name of 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde (CID 171267117) is 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde.
What is the SMILES notation for 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde?
The canonical SMILES for 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde is CC(C)CC[C@@H](O)[C@](N)(O)c1ccccc1C=O.
What is the InChIKey of 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde?
The InChIKey is BQSMLZRPFSLVSU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)7-8-13(17)14(15,18)12-6-4-3-5-11(12)9-16/h3-6,9-10,13,17-18H,7-8,15H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde?
2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde has a molecular weight of 251.33 g/mol, XLogP of 1.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-1-amino-1,2-dihydroxy-5-methylhexyl]benzaldehyde is sourced from PubChem (CID 171267117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).