2-[(1S)-1,2-diaminoethyl]-6-phenylphenol

C14H16N2O — CID 66518164

IUPAC2-[(1S)-1,2-diaminoethyl]-6-phenylphenol
SMILESNC[C@@H](N)c1cccc(-c2ccccc2)c1O
InChIInChI=1S/C14H16N2O/c15-9-13(16)12-8-4-7-11(14(12)17)10-5-2-1-3-6-10/h1-8,13,17H,9,15-16H2/t13-/m1/s1
InChIKeyPMUKKTZMCLLVPE-CYBMUJFWSA-N
MW228.30 g/mol
LogP2.02
Rot. Bonds3

About 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol

2-[(1S)-1,2-diaminoethyl]-6-phenylphenol (PubChem CID 66518164) has the molecular formula C14H16N2O and a molecular weight of 228.30 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-6-phenylphenol
PubChem CID66518164
Molecular FormulaC14H16N2O
Molecular Weight228.30 g/mol
Exact Mass228.13
IUPAC Name2-[(1S)-1,2-diaminoethyl]-6-phenylphenol
SMILESNC[C@@H](N)c1cccc(-c2ccccc2)c1O
InChIInChI=1S/C14H16N2O/c15-9-13(16)12-8-4-7-11(14(12)17)10-5-2-1-3-6-10/h1-8,13,17H,9,15-16H2/t13-/m1/s1
InChIKeyPMUKKTZMCLLVPE-CYBMUJFWSA-N
XLogP2.02
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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)-1,2-diaminoethyl]-6-phenylphenol?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol (CID 66518164) is 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol is NC[C@@H](N)c1cccc(-c2ccccc2)c1O.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol?
The InChIKey is PMUKKTZMCLLVPE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H16N2O/c15-9-13(16)12-8-4-7-11(14(12)17)10-5-2-1-3-6-10/h1-8,13,17H,9,15-16H2/t13-/m1/s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol?
2-[(1S)-1,2-diaminoethyl]-6-phenylphenol has a molecular weight of 228.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2-diaminoethyl]-6-phenylphenol is sourced from PubChem (CID 66518164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).