2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol

C22H39NO4 — CID 175318186

IUPAC2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)CCCCCCCOC(c1ccc(CN)cc1)C(CO)(CO)CO
InChIInChI=1S/C22H39NO4/c1-18(2)8-6-4-3-5-7-13-27-21(22(15-24,16-25)17-26)20-11-9-19(14-23)10-12-20/h9-12,18,21,24-26H,3-8,13-17,23H2,1-2H3
InChIKeyJMAHIRGWQZPVHG-UHFFFAOYSA-N
MW381.56 g/mol
LogP3.16
Rot. Bonds15

About 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175318186) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175318186
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Name2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC(C)CCCCCCCOC(c1ccc(CN)cc1)C(CO)(CO)CO
InChIInChI=1S/C22H39NO4/c1-18(2)8-6-4-3-5-7-13-27-21(22(15-24,16-25)17-26)20-11-9-19(14-23)10-12-20/h9-12,18,21,24-26H,3-8,13-17,23H2,1-2H3
InChIKeyJMAHIRGWQZPVHG-UHFFFAOYSA-N
XLogP3.16
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
CID 175332713
2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174609351
(2S)-2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 53234284
2-amino-2-[2-[4-(6-methylheptoxy)phenyl]ethyl]pentan-1-ol
CID 67606292
bis(6-methylheptyl) furan-2,5-dicarboxylate
CID 126569599
[3-(2,6-ditert-butyl-4-methylphenyl)-2-(dihydroxyphosphanyloxymethyl)-2-(hydroxymethyl)-3-(8-methylnonoxy)propyl] dihydrogen phosphite
CID 54456572
[4-[4-(3-methylbutoxy)phenyl]phenyl]methanamine
CID 43174546
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
1-(17-methyloctadecoxy)ethanol
CID 87458732
(4-dodecan-6-ylphenyl)methanamine
CID 130348260
[4-[2-(3-methylbutoxy)ethoxy]phenyl]methanamine
CID 43254164
5-[(3S)-3-amino-3-(hydroxymethyl)hexyl]-2-(6-methylheptoxy)phenol
CID 67606781

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol (CID 175318186) is 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol is CC(C)CCCCCCCOC(c1ccc(CN)cc1)C(CO)(CO)CO.
What is the InChIKey of 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is JMAHIRGWQZPVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO4/c1-18(2)8-6-4-3-5-7-13-27-21(22(15-24,16-25)17-26)20-11-9-19(14-23)10-12-20/h9-12,18,21,24-26H,3-8,13-17,23H2,1-2H3.
What are the key properties of 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 381.56 g/mol, XLogP of 3.16, 15 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175318186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).