2-[(1S)-1-aminoethyl]-6-propylphenol

C11H17NO — CID 130625361

IUPAC2-[(1S)-1-aminoethyl]-6-propylphenol
SMILESCCCc1cccc([C@H](C)N)c1O
InChIInChI=1S/C11H17NO/c1-3-5-9-6-4-7-10(8(2)12)11(9)13/h4,6-8,13H,3,5,12H2,1-2H3/t8-/m0/s1
InChIKeyRCYLBIQDVVTEKF-QMMMGPOBSA-N
MW179.26 g/mol
LogP2.36
Rot. Bonds3

About 2-[(1S)-1-aminoethyl]-6-propylphenol

2-[(1S)-1-aminoethyl]-6-propylphenol (PubChem CID 130625361) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 2-[(1S)-1-aminoethyl]-6-propylphenol.

Molecular Properties

Compound Name2-[(1S)-1-aminoethyl]-6-propylphenol
PubChem CID130625361
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name2-[(1S)-1-aminoethyl]-6-propylphenol
SMILESCCCc1cccc([C@H](C)N)c1O
InChIInChI=1S/C11H17NO/c1-3-5-9-6-4-7-10(8(2)12)11(9)13/h4,6-8,13H,3,5,12H2,1-2H3/t8-/m0/s1
InChIKeyRCYLBIQDVVTEKF-QMMMGPOBSA-N
XLogP2.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.36
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-[(1S)-1-aminoethyl]-6-propylphenol?
The IUPAC name of 2-[(1S)-1-aminoethyl]-6-propylphenol (CID 130625361) is 2-[(1S)-1-aminoethyl]-6-propylphenol.
What is the SMILES notation for 2-[(1S)-1-aminoethyl]-6-propylphenol?
The canonical SMILES for 2-[(1S)-1-aminoethyl]-6-propylphenol is CCCc1cccc([C@H](C)N)c1O.
What is the InChIKey of 2-[(1S)-1-aminoethyl]-6-propylphenol?
The InChIKey is RCYLBIQDVVTEKF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-5-9-6-4-7-10(8(2)12)11(9)13/h4,6-8,13H,3,5,12H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-[(1S)-1-aminoethyl]-6-propylphenol?
2-[(1S)-1-aminoethyl]-6-propylphenol has a molecular weight of 179.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminoethyl]-6-propylphenol is sourced from PubChem (CID 130625361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).