4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol

C12H17NO — CID 102640315

IUPAC4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol
SMILESC=CC(C)(CN)Cc1ccc(O)cc1
InChIInChI=1S/C12H17NO/c1-3-12(2,9-13)8-10-4-6-11(14)7-5-10/h3-7,14H,1,8-9,13H2,2H3
InChIKeyTYFWACJZZQZXRW-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.09
Rot. Bonds4

About 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol

4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol (PubChem CID 102640315) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol.

Molecular Properties

Compound Name4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol
PubChem CID102640315
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol
SMILESC=CC(C)(CN)Cc1ccc(O)cc1
InChIInChI=1S/C12H17NO/c1-3-12(2,9-13)8-10-4-6-11(14)7-5-10/h3-7,14H,1,8-9,13H2,2H3
InChIKeyTYFWACJZZQZXRW-UHFFFAOYSA-N
XLogP2.09
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.09
H-Bond Donors ≤ 52
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 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol?
The IUPAC name of 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol (CID 102640315) is 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol.
What is the SMILES notation for 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol?
The canonical SMILES for 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol is C=CC(C)(CN)Cc1ccc(O)cc1.
What is the InChIKey of 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol?
The InChIKey is TYFWACJZZQZXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-12(2,9-13)8-10-4-6-11(14)7-5-10/h3-7,14H,1,8-9,13H2,2H3.
What are the key properties of 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol?
4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol has a molecular weight of 191.27 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-2-methylbut-3-enyl]phenol is sourced from PubChem (CID 102640315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).