trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol

C13H19NO2 — CID 94220643

IUPACtrans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol
SMILESCOCc1cccc(N[C@H]2CCC[C@@H]2O)c1
InChIInChI=1S/C13H19NO2/c1-16-9-10-4-2-5-11(8-10)14-12-6-3-7-13(12)15/h2,4-5,8,12-15H,3,6-7,9H2,1H3/t12-,13-/m0/s1
InChIKeyZLIHBMGCKQXHRX-STQMWFEESA-N
MW221.30 g/mol
LogP2.16
Rot. Bonds4

About trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol

trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol (PubChem CID 94220643) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol
PubChem CID94220643
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Nametrans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol
SMILESCOCc1cccc(N[C@H]2CCC[C@@H]2O)c1
InChIInChI=1S/C13H19NO2/c1-16-9-10-4-2-5-11(8-10)14-12-6-3-7-13(12)15/h2,4-5,8,12-15H,3,6-7,9H2,1H3/t12-,13-/m0/s1
InChIKeyZLIHBMGCKQXHRX-STQMWFEESA-N
XLogP2.16
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol?
The IUPAC name of trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol (CID 94220643) is trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol is COCc1cccc(N[C@H]2CCC[C@@H]2O)c1.
What is the InChIKey of trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol?
The InChIKey is ZLIHBMGCKQXHRX-STQMWFEESA-N. The full InChI is InChI=1S/C13H19NO2/c1-16-9-10-4-2-5-11(8-10)14-12-6-3-7-13(12)15/h2,4-5,8,12-15H,3,6-7,9H2,1H3/t12-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol?
trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol has a molecular weight of 221.30 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-(methoxymethyl)anilino]cyclopentan-1-ol is sourced from PubChem (CID 94220643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).