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

C13H16Cl3NO — CID 79025608

IUPAC2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol
SMILESOC1CCCC1CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO/c14-10-4-5-11(15)13(16)9(10)7-17-6-8-2-1-3-12(8)18/h4-5,8,12,17-18H,1-3,6-7H2
InChIKeyVSPPBPSNOWOIDH-UHFFFAOYSA-N
MW308.64 g/mol
LogP3.90
Rot. Bonds4

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

2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol (PubChem CID 79025608) has the molecular formula C13H16Cl3NO and a molecular weight of 308.64 g/mol. Its IUPAC name is 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol
PubChem CID79025608
Molecular FormulaC13H16Cl3NO
Molecular Weight308.64 g/mol
Exact Mass307.03
IUPAC Name2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol
SMILESOC1CCCC1CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl3NO/c14-10-4-5-11(15)13(16)9(10)7-17-6-8-2-1-3-12(8)18/h4-5,8,12,17-18H,1-3,6-7H2
InChIKeyVSPPBPSNOWOIDH-UHFFFAOYSA-N
XLogP3.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.64
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol (CID 79025608) is 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol is OC1CCCC1CNCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol?
The InChIKey is VSPPBPSNOWOIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl3NO/c14-10-4-5-11(15)13(16)9(10)7-17-6-8-2-1-3-12(8)18/h4-5,8,12,17-18H,1-3,6-7H2.
What are the key properties of 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol?
2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol has a molecular weight of 308.64 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,3,6-trichlorophenyl)methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 79025608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).