2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol

C14H21NO — CID 170086496

IUPAC2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol
SMILESC=C(C)c1c(C(C)CC)ccc(O)c1CN
InChIInChI=1S/C14H21NO/c1-5-10(4)11-6-7-13(16)12(8-15)14(11)9(2)3/h6-7,10,16H,2,5,8,15H2,1,3-4H3
InChIKeyGYIARNUNGCAPCB-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.40
Rot. Bonds4

About 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol

2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol (PubChem CID 170086496) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol.

Molecular Properties

Compound Name2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol
PubChem CID170086496
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol
SMILESC=C(C)c1c(C(C)CC)ccc(O)c1CN
InChIInChI=1S/C14H21NO/c1-5-10(4)11-6-7-13(16)12(8-15)14(11)9(2)3/h6-7,10,16H,2,5,8,15H2,1,3-4H3
InChIKeyGYIARNUNGCAPCB-UHFFFAOYSA-N
XLogP3.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol?
The IUPAC name of 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol (CID 170086496) is 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol.
What is the SMILES notation for 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol?
The canonical SMILES for 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol is C=C(C)c1c(C(C)CC)ccc(O)c1CN.
What is the InChIKey of 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol?
The InChIKey is GYIARNUNGCAPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-5-10(4)11-6-7-13(16)12(8-15)14(11)9(2)3/h6-7,10,16H,2,5,8,15H2,1,3-4H3.
What are the key properties of 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol?
2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol has a molecular weight of 219.33 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-butan-2-yl-3-prop-1-en-2-ylphenol is sourced from PubChem (CID 170086496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).