3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol

C16H27NO2 — CID 63061499

IUPAC3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol
SMILESCc1cc(CNC(C)(C)C)cc(C)c1OCCCO
InChIInChI=1S/C16H27NO2/c1-12-9-14(11-17-16(3,4)5)10-13(2)15(12)19-8-6-7-18/h9-10,17-18H,6-8,11H2,1-5H3
InChIKeySSBLZJRBKYESEV-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.95
Rot. Bonds6

About 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol

3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol (PubChem CID 63061499) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol
PubChem CID63061499
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol
SMILESCc1cc(CNC(C)(C)C)cc(C)c1OCCCO
InChIInChI=1S/C16H27NO2/c1-12-9-14(11-17-16(3,4)5)10-13(2)15(12)19-8-6-7-18/h9-10,17-18H,6-8,11H2,1-5H3
InChIKeySSBLZJRBKYESEV-UHFFFAOYSA-N
XLogP2.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol?
The IUPAC name of 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol (CID 63061499) is 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol is Cc1cc(CNC(C)(C)C)cc(C)c1OCCCO.
What is the InChIKey of 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol?
The InChIKey is SSBLZJRBKYESEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-12-9-14(11-17-16(3,4)5)10-13(2)15(12)19-8-6-7-18/h9-10,17-18H,6-8,11H2,1-5H3.
What are the key properties of 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol?
3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol has a molecular weight of 265.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol is sourced from PubChem (CID 63061499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).