2-[(1R)-1,3-diaminopropyl]-6-ethylphenol

C11H18N2O — CID 171257230

IUPAC2-[(1R)-1,3-diaminopropyl]-6-ethylphenol
SMILESCCc1cccc([C@H](N)CCN)c1O
InChIInChI=1S/C11H18N2O/c1-2-8-4-3-5-9(11(8)14)10(13)6-7-12/h3-5,10,14H,2,6-7,12-13H2,1H3/t10-/m1/s1
InChIKeyULJXKUXPAFUODD-SNVBAGLBSA-N
MW194.28 g/mol
LogP1.30
Rot. Bonds4

About 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol

2-[(1R)-1,3-diaminopropyl]-6-ethylphenol (PubChem CID 171257230) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol.

Molecular Properties

Compound Name2-[(1R)-1,3-diaminopropyl]-6-ethylphenol
PubChem CID171257230
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name2-[(1R)-1,3-diaminopropyl]-6-ethylphenol
SMILESCCc1cccc([C@H](N)CCN)c1O
InChIInChI=1S/C11H18N2O/c1-2-8-4-3-5-9(11(8)14)10(13)6-7-12/h3-5,10,14H,2,6-7,12-13H2,1H3/t10-/m1/s1
InChIKeyULJXKUXPAFUODD-SNVBAGLBSA-N
XLogP1.30
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 51.30
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-[(1R)-1-amino-3-hydroxypropyl]-6-ethylphenol
CID 171257210
2-[(1R)-1,2-diaminoethyl]-6-ethylphenol
CID 66516119
2-(4-aminobutan-2-yl)-6-ethylphenol
CID 117284201
2-[(1S)-1-amino-2-hydroxyethyl]-6-ethylphenol
CID 55262993
2-[(1S)-1-aminobut-3-enyl]-6-ethylphenol;hydrochloride
CID 171253865
2-[(1S)-1-amino-2-cyclopropylethyl]-6-ethylphenol
CID 171253881
2-bromo-6-[(1R)-1,3-diaminopropyl]phenol
CID 130869295
2-[(1S)-1,3-diaminopropyl]-6-fluorophenol;hydrochloride
CID 171218427
(2S)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetonitrile
CID 130707253
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
CID 171253883
methyl (2R)-2-amino-2-(3-ethyl-2-hydroxyphenyl)acetate
CID 171253853
2-[3-[(1R)-1,2-diaminoethyl]-2-hydroxyphenyl]acetic acid
CID 66516952

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol?
The IUPAC name of 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol (CID 171257230) is 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol.
What is the SMILES notation for 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol?
The canonical SMILES for 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol is CCc1cccc([C@H](N)CCN)c1O.
What is the InChIKey of 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol?
The InChIKey is ULJXKUXPAFUODD-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H18N2O/c1-2-8-4-3-5-9(11(8)14)10(13)6-7-12/h3-5,10,14H,2,6-7,12-13H2,1H3/t10-/m1/s1.
What are the key properties of 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol?
2-[(1R)-1,3-diaminopropyl]-6-ethylphenol has a molecular weight of 194.28 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1,3-diaminopropyl]-6-ethylphenol is sourced from PubChem (CID 171257230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).