2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol

C18H29NO3 — CID 109394110

IUPAC2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol
SMILESCc1cccc(C)c1OCC(O)CN(C)CC1CCCC1O
InChIInChI=1S/C18H29NO3/c1-13-6-4-7-14(2)18(13)22-12-16(20)11-19(3)10-15-8-5-9-17(15)21/h4,6-7,15-17,20-21H,5,8-12H2,1-3H3
InChIKeyFSROTBQVGDSTPD-UHFFFAOYSA-N
MW307.43 g/mol
LogP2.14
Rot. Bonds7

About 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol

2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol (PubChem CID 109394110) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol
PubChem CID109394110
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol
SMILESCc1cccc(C)c1OCC(O)CN(C)CC1CCCC1O
InChIInChI=1S/C18H29NO3/c1-13-6-4-7-14(2)18(13)22-12-16(20)11-19(3)10-15-8-5-9-17(15)21/h4,6-7,15-17,20-21H,5,8-12H2,1-3H3
InChIKeyFSROTBQVGDSTPD-UHFFFAOYSA-N
XLogP2.14
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol (CID 109394110) is 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol is Cc1cccc(C)c1OCC(O)CN(C)CC1CCCC1O.
What is the InChIKey of 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol?
The InChIKey is FSROTBQVGDSTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-13-6-4-7-14(2)18(13)22-12-16(20)11-19(3)10-15-8-5-9-17(15)21/h4,6-7,15-17,20-21H,5,8-12H2,1-3H3.
What are the key properties of 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol?
2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 307.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 109394110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).