(3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol

C19H33NO2 — CID 145376222

IUPAC(3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol
SMILESC=CCOc1c(C(C)(C)C)cc(CN)cc1C(C)(C)C.CO
InChIInChI=1S/C18H29NO.CH4O/c1-8-9-20-16-14(17(2,3)4)10-13(12-19)11-15(16)18(5,6)7;1-2/h8,10-11H,1,9,12,19H2,2-7H3;2H,1H3
InChIKeyYKPSUPVYPIQPKR-UHFFFAOYSA-N
MW307.48 g/mol
LogP3.91
Rot. Bonds4

About (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol

(3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol (PubChem CID 145376222) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol.

Molecular Properties

Compound Name(3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol
PubChem CID145376222
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol
SMILESC=CCOc1c(C(C)(C)C)cc(CN)cc1C(C)(C)C.CO
InChIInChI=1S/C18H29NO.CH4O/c1-8-9-20-16-14(17(2,3)4)10-13(12-19)11-15(16)18(5,6)7;1-2/h8,10-11H,1,9,12,19H2,2-7H3;2H,1H3
InChIKeyYKPSUPVYPIQPKR-UHFFFAOYSA-N
XLogP3.91
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol?
The IUPAC name of (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol (CID 145376222) is (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol.
What is the SMILES notation for (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol?
The canonical SMILES for (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol is C=CCOc1c(C(C)(C)C)cc(CN)cc1C(C)(C)C.CO.
What is the InChIKey of (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol?
The InChIKey is YKPSUPVYPIQPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO.CH4O/c1-8-9-20-16-14(17(2,3)4)10-13(12-19)11-15(16)18(5,6)7;1-2/h8,10-11H,1,9,12,19H2,2-7H3;2H,1H3.
What are the key properties of (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol?
(3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol has a molecular weight of 307.48 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butyl-4-prop-2-enoxyphenyl)methanamine;methanol is sourced from PubChem (CID 145376222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).