2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride

C10H16ClFN2O — CID 171257321

IUPAC2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
SMILESCc1ccc(F)c([C@H](N)CCN)c1O.Cl
InChIInChI=1S/C10H15FN2O.ClH/c1-6-2-3-7(11)9(10(6)14)8(13)4-5-12;/h2-3,8,14H,4-5,12-13H2,1H3;1H/t8-;/m1./s1
InChIKeyUWBSVDKQOKFMQV-DDWIOCJRSA-N
MW234.70 g/mol
LogP1.61
Rot. Bonds3

About 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride

2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride (PubChem CID 171257321) has the molecular formula C10H16ClFN2O and a molecular weight of 234.70 g/mol. Its IUPAC name is 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
PubChem CID171257321
Molecular FormulaC10H16ClFN2O
Molecular Weight234.70 g/mol
Exact Mass234.09
IUPAC Name2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride
SMILESCc1ccc(F)c([C@H](N)CCN)c1O.Cl
InChIInChI=1S/C10H15FN2O.ClH/c1-6-2-3-7(11)9(10(6)14)8(13)4-5-12;/h2-3,8,14H,4-5,12-13H2,1H3;1H/t8-;/m1./s1
InChIKeyUWBSVDKQOKFMQV-DDWIOCJRSA-N
XLogP1.61
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 51.61
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]-3-fluoro-6-methylphenol;hydrochloride
CID 171257305
2-(1-amino-3-hydroxypropyl)-3-fluoro-6-methylphenol
CID 84668827
2-[(1S)-1-amino-3-methylbutyl]-3-fluoro-6-methylphenol
CID 131475415
2-[(1S)-1-aminoethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253947
2-[(1R)-1-amino-2-cyclopropylethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257318
2-[(1R)-1-amino-2,2-difluoroethyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171253959
2-[(1S)-1-aminobutyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253553
2-[(1R)-1-amino-2,2-dimethylpropyl]-3-fluoro-6-methylphenol;hydrochloride
CID 171257323
3-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)propanoic acid
CID 84679521
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
2-[(1R)-1-amino-2-fluoroethyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171253539
2-amino-2-(6-fluoro-2-hydroxy-3-methylphenyl)acetonitrile
CID 130061204

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride?
The IUPAC name of 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride (CID 171257321) is 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride is Cc1ccc(F)c([C@H](N)CCN)c1O.Cl.
What is the InChIKey of 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride?
The InChIKey is UWBSVDKQOKFMQV-DDWIOCJRSA-N. The full InChI is InChI=1S/C10H15FN2O.ClH/c1-6-2-3-7(11)9(10(6)14)8(13)4-5-12;/h2-3,8,14H,4-5,12-13H2,1H3;1H/t8-;/m1./s1.
What are the key properties of 2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride?
2-[(1R)-1,3-diaminopropyl]-3-fluoro-6-methylphenol;hydrochloride has a molecular weight of 234.70 g/mol, XLogP of 1.61, 3 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]-3-fluoro-6-methylphenol;hydrochloride is sourced from PubChem (CID 171257321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).