3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol

C25H36N2O4 — CID 167074070

IUPAC3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol
SMILESCc1c(OCCCN)cccc1-c1cccc(OCCCNC2CCC(O)C2O)c1C
InChIInChI=1S/C25H36N2O4/c1-17-19(7-3-9-23(17)30-15-5-13-26)20-8-4-10-24(18(20)2)31-16-6-14-27-21-11-12-22(28)25(21)29/h3-4,7-10,21-22,25,27-29H,5-6,11-16,26H2,1-2H3
InChIKeyQQFDFXJLZPQEHI-UHFFFAOYSA-N
MW428.57 g/mol
LogP2.94
Rot. Bonds11

About 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol

3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol (PubChem CID 167074070) has the molecular formula C25H36N2O4 and a molecular weight of 428.57 g/mol. Its IUPAC name is 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol.

Molecular Properties

Compound Name3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol
PubChem CID167074070
Molecular FormulaC25H36N2O4
Molecular Weight428.57 g/mol
Exact Mass428.27
IUPAC Name3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol
SMILESCc1c(OCCCN)cccc1-c1cccc(OCCCNC2CCC(O)C2O)c1C
InChIInChI=1S/C25H36N2O4/c1-17-19(7-3-9-23(17)30-15-5-13-26)20-8-4-10-24(18(20)2)31-16-6-14-27-21-11-12-22(28)25(21)29/h3-4,7-10,21-22,25,27-29H,5-6,11-16,26H2,1-2H3
InChIKeyQQFDFXJLZPQEHI-UHFFFAOYSA-N
XLogP2.94
TPSA96.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol?
The IUPAC name of 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol (CID 167074070) is 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol.
What is the SMILES notation for 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol?
The canonical SMILES for 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol is Cc1c(OCCCN)cccc1-c1cccc(OCCCNC2CCC(O)C2O)c1C.
What is the InChIKey of 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol?
The InChIKey is QQFDFXJLZPQEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4/c1-17-19(7-3-9-23(17)30-15-5-13-26)20-8-4-10-24(18(20)2)31-16-6-14-27-21-11-12-22(28)25(21)29/h3-4,7-10,21-22,25,27-29H,5-6,11-16,26H2,1-2H3.
What are the key properties of 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol?
3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol has a molecular weight of 428.57 g/mol, XLogP of 2.94, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(3-aminopropoxy)-2-methylphenyl]-2-methylphenoxy]propylamino]cyclopentane-1,2-diol is sourced from PubChem (CID 167074070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).