4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol

C18H23NO — CID 82039594

IUPAC4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol
SMILESCc1cc(O)c(C(C)C)cc1-c1cccc(CCN)c1
InChIInChI=1S/C18H23NO/c1-12(2)16-11-17(13(3)9-18(16)20)15-6-4-5-14(10-15)7-8-19/h4-6,9-12,20H,7-8,19H2,1-3H3
InChIKeyAXUGIBYIKFRDNH-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.99
Rot. Bonds4

About 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol

4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol (PubChem CID 82039594) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol.

Molecular Properties

Compound Name4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol
PubChem CID82039594
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol
SMILESCc1cc(O)c(C(C)C)cc1-c1cccc(CCN)c1
InChIInChI=1S/C18H23NO/c1-12(2)16-11-17(13(3)9-18(16)20)15-6-4-5-14(10-15)7-8-19/h4-6,9-12,20H,7-8,19H2,1-3H3
InChIKeyAXUGIBYIKFRDNH-UHFFFAOYSA-N
XLogP3.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol?
The IUPAC name of 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol (CID 82039594) is 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol.
What is the SMILES notation for 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol?
The canonical SMILES for 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol is Cc1cc(O)c(C(C)C)cc1-c1cccc(CCN)c1.
What is the InChIKey of 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol?
The InChIKey is AXUGIBYIKFRDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO/c1-12(2)16-11-17(13(3)9-18(16)20)15-6-4-5-14(10-15)7-8-19/h4-6,9-12,20H,7-8,19H2,1-3H3.
What are the key properties of 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol?
4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol has a molecular weight of 269.39 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-aminoethyl)phenyl]-5-methyl-2-propan-2-ylphenol is sourced from PubChem (CID 82039594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).