2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride

C13H22ClFN2O — CID 171217392

IUPAC2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)CCF)c(O)c1.Cl
InChIInChI=1S/C13H21FN2O.ClH/c1-3-16(4-2)10-5-6-11(13(17)9-10)12(15)7-8-14;/h5-6,9,12,17H,3-4,7-8,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyUERMOSVPQSSBDM-YDALLXLXSA-N
MW276.78 g/mol
LogP3.02
Rot. Bonds6

About 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride

2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride (PubChem CID 171217392) has the molecular formula C13H22ClFN2O and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
PubChem CID171217392
Molecular FormulaC13H22ClFN2O
Molecular Weight276.78 g/mol
Exact Mass276.14
IUPAC Name2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)CCF)c(O)c1.Cl
InChIInChI=1S/C13H21FN2O.ClH/c1-3-16(4-2)10-5-6-11(13(17)9-10)12(15)7-8-14;/h5-6,9,12,17H,3-4,7-8,15H2,1-2H3;1H/t12-;/m0./s1
InChIKeyUERMOSVPQSSBDM-YDALLXLXSA-N
XLogP3.02
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 53.02
H-Bond Donors ≤ 52
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-amino-3-methylbutyl]-5-(diethylamino)phenol
CID 171217383
2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
CID 171238756
2-[(1S)-1-amino-2-cyclopropylethyl]-5-(diethylamino)phenol
CID 171217385
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride
CID 171266478
2-[(R)-amino(cyclopentyl)methyl]-5-(diethylamino)phenol;hydrochloride
CID 171197889
ethyl 2-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxyacetate
CID 15446383
2-[(S)-amino(cyclohexyl)methyl]-5-(diethylamino)phenol;hydrochloride
CID 171217400
ethyl (3S)-3-amino-3-[4-(diethylamino)-2-hydroxyphenyl]-2,2-difluoropropanoate;hydrochloride
CID 171245470
2-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-5-(diethylamino)phenol;hydrochloride
CID 171245477
3-[4-(diethylamino)-2-hydroxyphenyl]-2,3-dihydroxypropanamide
CID 171869443
4-[(1S)-1-amino-3-fluoropropyl]-3-chloro-N,N-dimethylaniline;hydrochloride
CID 171232241
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-5-(diethylamino)phenol
CID 171266479

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride (CID 171217392) is 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride is CCN(CC)c1ccc([C@@H](N)CCF)c(O)c1.Cl.
What is the InChIKey of 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride?
The InChIKey is UERMOSVPQSSBDM-YDALLXLXSA-N. The full InChI is InChI=1S/C13H21FN2O.ClH/c1-3-16(4-2)10-5-6-11(13(17)9-10)12(15)7-8-14;/h5-6,9,12,17H,3-4,7-8,15H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride?
2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride has a molecular weight of 276.78 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride is sourced from PubChem (CID 171217392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).