2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol

C11H18N2O — CID 55262533

IUPAC2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol
SMILESCC(C)c1cccc([C@H](N)CN)c1O
InChIInChI=1S/C11H18N2O/c1-7(2)8-4-3-5-9(11(8)14)10(13)6-12/h3-5,7,10,14H,6,12-13H2,1-2H3/t10-/m1/s1
InChIKeyQCLPTQGWISOVEZ-SNVBAGLBSA-N
MW194.28 g/mol
LogP1.47
Rot. Bonds3

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

2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol (PubChem CID 55262533) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol.

Molecular Properties

Compound Name2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol
PubChem CID55262533
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol
SMILESCC(C)c1cccc([C@H](N)CN)c1O
InChIInChI=1S/C11H18N2O/c1-7(2)8-4-3-5-9(11(8)14)10(13)6-12/h3-5,7,10,14H,6,12-13H2,1-2H3/t10-/m1/s1
InChIKeyQCLPTQGWISOVEZ-SNVBAGLBSA-N
XLogP1.47
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.47
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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Related Compounds

2-[(1S)-1,2-diaminoethyl]-6-methylphenol;hydrochloride
CID 171212487
2,6-di(propan-2-yl)phenol;silver
CID 174803720
2-[(1R)-1,2-diaminoethyl]-6-ethylphenol
CID 66516119
bis(2,6-di(propan-2-yl)phenol);titanium(2+);dichloride
CID 87638376
bis(2,6-di(propan-2-yl)phenol);titanium;dihydrochloride
CID 87638377
dimethylalumane;tris(2,6-di(propan-2-yl)phenol)
CID 173121880
2-[(1S)-1,2-diaminoethyl]-6-phenylphenol
CID 66518164
2-[3-[(1R)-1,2-diaminoethyl]-2-hydroxyphenyl]acetic acid
CID 66516952
2-[(1S)-1,2-diaminoethyl]-6-(trifluoromethyl)phenol
CID 66517650
2-(1-methylsulfanylethyl)-6-propan-2-ylphenol
CID 170547306
2-bromo-6-propan-2-ylphenol
CID 14663965
tris(cyclopentane);tris(2,6-di(propan-2-yl)phenol);sulfanide;titanium;titanium(3+)
CID 23228869

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol?
The IUPAC name of 2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol (CID 55262533) is 2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol.
What is the SMILES notation for 2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol?
The canonical SMILES for 2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol is CC(C)c1cccc([C@H](N)CN)c1O.
What is the InChIKey of 2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol?
The InChIKey is QCLPTQGWISOVEZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2O/c1-7(2)8-4-3-5-9(11(8)14)10(13)6-12/h3-5,7,10,14H,6,12-13H2,1-2H3/t10-/m1/s1.
What are the key properties of 2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol?
2-[(1S)-1,2-diaminoethyl]-6-propan-2-ylphenol has a molecular weight of 194.28 g/mol, XLogP of 1.47, 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-propan-2-ylphenol is sourced from PubChem (CID 55262533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).