2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde

C13H19NO3 — CID 171890145

IUPAC2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
SMILESCNCCC(O)C(O)c1ccc(C)cc1C=O
InChIInChI=1S/C13H19NO3/c1-9-3-4-11(10(7-9)8-15)13(17)12(16)5-6-14-2/h3-4,7-8,12-14,16-17H,5-6H2,1-2H3
InChIKeyQUQDTFNCOCNCON-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.81
Rot. Bonds6

About 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde

2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde (PubChem CID 171890145) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde.

Molecular Properties

Compound Name2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
PubChem CID171890145
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde
SMILESCNCCC(O)C(O)c1ccc(C)cc1C=O
InChIInChI=1S/C13H19NO3/c1-9-3-4-11(10(7-9)8-15)13(17)12(16)5-6-14-2/h3-4,7-8,12-14,16-17H,5-6H2,1-2H3
InChIKeyQUQDTFNCOCNCON-UHFFFAOYSA-N
XLogP0.81
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889755
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877603
4-(2-formyl-4-methylphenyl)-3,4-dihydroxybutanamide
CID 171899102
1-(2-fluoro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889753
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-methoxybenzaldehyde
CID 171858227
1-(2-ethenylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889770
2-(2-formyl-4-methylphenyl)-2-hydroxyacetic acid
CID 117284304
2-(1-amino-2-hydroxyethyl)-5-methylbenzaldehyde
CID 117277988
2-[1,2-dihydroxy-3-(methylamino)propyl]-5-nitrobenzaldehyde
CID 171858658
2-[1,2-dihydroxy-4-(methylamino)butyl]-6-fluoro-3-methylbenzaldehyde
CID 171890538
1-[2-fluoro-4-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890128

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde?
The IUPAC name of 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde (CID 171890145) is 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde.
What is the SMILES notation for 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde?
The canonical SMILES for 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde is CNCCC(O)C(O)c1ccc(C)cc1C=O.
What is the InChIKey of 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde?
The InChIKey is QUQDTFNCOCNCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-3-4-11(10(7-9)8-15)13(17)12(16)5-6-14-2/h3-4,7-8,12-14,16-17H,5-6H2,1-2H3.
What are the key properties of 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde?
2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde has a molecular weight of 237.30 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dihydroxy-4-(methylamino)butyl]-5-methylbenzaldehyde is sourced from PubChem (CID 171890145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).