2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol

C20H34N2O3 — CID 70911430

IUPAC2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol
SMILESCc1cc(CCC(N)(CO)CO)ccc1OCCCN1CCCCC1
InChIInChI=1S/C20H34N2O3/c1-17-14-18(8-9-20(21,15-23)16-24)6-7-19(17)25-13-5-12-22-10-3-2-4-11-22/h6-7,14,23-24H,2-5,8-13,15-16,21H2,1H3
InChIKeyZCCAYDLILUDOJK-UHFFFAOYSA-N
MW350.50 g/mol
LogP1.86
Rot. Bonds10

About 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol (PubChem CID 70911430) has the molecular formula C20H34N2O3 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol
PubChem CID70911430
Molecular FormulaC20H34N2O3
Molecular Weight350.50 g/mol
Exact Mass350.26
IUPAC Name2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol
SMILESCc1cc(CCC(N)(CO)CO)ccc1OCCCN1CCCCC1
InChIInChI=1S/C20H34N2O3/c1-17-14-18(8-9-20(21,15-23)16-24)6-7-19(17)25-13-5-12-22-10-3-2-4-11-22/h6-7,14,23-24H,2-5,8-13,15-16,21H2,1H3
InChIKeyZCCAYDLILUDOJK-UHFFFAOYSA-N
XLogP1.86
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-ethyl-4-(4-heptoxy-3-methylphenyl)butan-1-ol
CID 71070887
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
1-[3-(4-bromo-2-methylphenoxy)propyl]pyrrolidine
CID 2296987
4-methyl-3-(3-piperidin-1-ylpropoxy)benzoic acid
CID 82165926
1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine
CID 131729850
1-[4-(4-chloro-2-methylphenoxy)butyl]piperidine
CID 2263109
3-methyl-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921881
1-methyl-4-[3-(3-methyl-4-propoxyphenyl)propyl]piperazine
CID 170863858
1-[4-(4-bromo-2-methylphenoxy)butyl]azepane;oxalic acid
CID 2943843
3-[3-methyl-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-yn-1-amine
CID 63214593
[5-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanol
CID 63325192
1-[3-[3-(4-chloro-3-methylphenyl)propoxy]propyl]piperidine
CID 146327178

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol (CID 70911430) is 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol is Cc1cc(CCC(N)(CO)CO)ccc1OCCCN1CCCCC1.
What is the InChIKey of 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol?
The InChIKey is ZCCAYDLILUDOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O3/c1-17-14-18(8-9-20(21,15-23)16-24)6-7-19(17)25-13-5-12-22-10-3-2-4-11-22/h6-7,14,23-24H,2-5,8-13,15-16,21H2,1H3.
What are the key properties of 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol has a molecular weight of 350.50 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[3-methyl-4-(3-piperidin-1-ylpropoxy)phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 70911430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).