2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine

C17H27NO — CID 103066809

IUPAC2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine
SMILESC=C(CNCC)COc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C17H27NO/c1-7-18-11-14(3)12-19-16-9-8-13(2)10-15(16)17(4,5)6/h8-10,18H,3,7,11-12H2,1-2,4-6H3
InChIKeyVOTWMGYDSCDTIX-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.84
Rot. Bonds6

About 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine

2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine (PubChem CID 103066809) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine
PubChem CID103066809
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine
SMILESC=C(CNCC)COc1ccc(C)cc1C(C)(C)C
InChIInChI=1S/C17H27NO/c1-7-18-11-14(3)12-19-16-9-8-13(2)10-15(16)17(4,5)6/h8-10,18H,3,7,11-12H2,1-2,4-6H3
InChIKeyVOTWMGYDSCDTIX-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine?
The IUPAC name of 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine (CID 103066809) is 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine?
The canonical SMILES for 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine is C=C(CNCC)COc1ccc(C)cc1C(C)(C)C.
What is the InChIKey of 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine?
The InChIKey is VOTWMGYDSCDTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-7-18-11-14(3)12-19-16-9-8-13(2)10-15(16)17(4,5)6/h8-10,18H,3,7,11-12H2,1-2,4-6H3.
What are the key properties of 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine?
2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-tert-butyl-4-methylphenoxy)methyl]-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 103066809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).