4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol

C20H27NO3 — CID 143701812

IUPAC4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol
SMILESCC(Cc1cccc(O)c1)CC(CN)CCc1ccc(O)c(O)c1
InChIInChI=1S/C20H27NO3/c1-14(9-16-3-2-4-18(22)11-16)10-17(13-21)6-5-15-7-8-19(23)20(24)12-15/h2-4,7-8,11-12,14,17,22-24H,5-6,9-10,13,21H2,1H3
InChIKeySQRCSJKXUMFMJW-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.58
Rot. Bonds8

About 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol

4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol (PubChem CID 143701812) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol
PubChem CID143701812
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol
SMILESCC(Cc1cccc(O)c1)CC(CN)CCc1ccc(O)c(O)c1
InChIInChI=1S/C20H27NO3/c1-14(9-16-3-2-4-18(22)11-16)10-17(13-21)6-5-15-7-8-19(23)20(24)12-15/h2-4,7-8,11-12,14,17,22-24H,5-6,9-10,13,21H2,1H3
InChIKeySQRCSJKXUMFMJW-UHFFFAOYSA-N
XLogP3.58
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[4-amino-3-(aminomethyl)butyl]phenol
CID 83930255
3-(3-fluorobutyl)phenol
CID 84653086
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
2-(aminomethyl)-6-(3,4-dihydroxyphenyl)-4-ethylhexanoic acid
CID 69267514
(3S,5R)-3-(aminomethyl)-7-(3-fluorophenyl)-5-methylheptanoic acid
CID 53241288
4-(3-hydroxyphenyl)butan-2-yl-trimethylazanium iodide
CID 3026690
3-(2-sulfanylpropyl)phenol
CID 115013475
3-(3-hydroxypentyl)phenol
CID 21193621
(3S,5R)-3-(aminomethyl)-7-(3-methoxyphenyl)-5-methylheptanoic acid
CID 53241285
3-(3-hydroxyphenyl)-2-methylpropane-1-sulfonic acid
CID 115037807
(9R)-1-(4-hydroxy-3-methoxyphenyl)-11-(3-hydroxyphenyl)-9-[(3-hydroxyphenyl)methyl]undecane-3,5-dione
CID 163099034
2-(aminomethyl)-4-ethyl-7-(3-hydroxyphenyl)heptanoic acid
CID 69269231

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol?
The IUPAC name of 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol (CID 143701812) is 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol.
What is the SMILES notation for 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol?
The canonical SMILES for 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol is CC(Cc1cccc(O)c1)CC(CN)CCc1ccc(O)c(O)c1.
What is the InChIKey of 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol?
The InChIKey is SQRCSJKXUMFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-14(9-16-3-2-4-18(22)11-16)10-17(13-21)6-5-15-7-8-19(23)20(24)12-15/h2-4,7-8,11-12,14,17,22-24H,5-6,9-10,13,21H2,1H3.
What are the key properties of 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol?
4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol has a molecular weight of 329.44 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-6-(3-hydroxyphenyl)-5-methylhexyl]benzene-1,2-diol is sourced from PubChem (CID 143701812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).