2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride

C17H31ClN2O2 — CID 171266478

IUPAC2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@H](N)[C@H](O)CCC(C)C)c(O)c1.Cl
InChIInChI=1S/C17H30N2O2.ClH/c1-5-19(6-2)13-8-9-14(16(21)11-13)17(18)15(20)10-7-12(3)4;/h8-9,11-12,15,17,20-21H,5-7,10,18H2,1-4H3;1H/t15-,17+;/m1./s1
InChIKeyQEKWKEGJMFTSIA-KALLACGZSA-N
MW330.90 g/mol
LogP3.46
Rot. Bonds8

About 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride

2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride (PubChem CID 171266478) has the molecular formula C17H31ClN2O2 and a molecular weight of 330.90 g/mol. Its IUPAC name is 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride
PubChem CID171266478
Molecular FormulaC17H31ClN2O2
Molecular Weight330.90 g/mol
Exact Mass330.21
IUPAC Name2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride
SMILESCCN(CC)c1ccc([C@H](N)[C@H](O)CCC(C)C)c(O)c1.Cl
InChIInChI=1S/C17H30N2O2.ClH/c1-5-19(6-2)13-8-9-14(16(21)11-13)17(18)15(20)10-7-12(3)4;/h8-9,11-12,15,17,20-21H,5-7,10,18H2,1-4H3;1H/t15-,17+;/m1./s1
InChIKeyQEKWKEGJMFTSIA-KALLACGZSA-N
XLogP3.46
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.90
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-2,2-difluoroethyl]-5-(diethylamino)phenol;hydrochloride
CID 171238756
2-[(1S,2R)-1-amino-2-hydroxy-3-phenylpropyl]-5-(diethylamino)phenol
CID 171266479
2-[(1S)-1-amino-3-methylbutyl]-5-(diethylamino)phenol
CID 171217383
2-[(1S)-1-amino-3-fluoropropyl]-5-(diethylamino)phenol;hydrochloride
CID 171217392
5-[ethyl(2-methylpropyl)amino]-2-(1-hydroxyethyl)phenol
CID 79604002
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-4-fluorophenol;hydrochloride
CID 171261014
5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
(1S,2R)-1-amino-1-(2-fluoro-4-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171267294
(1R,2S)-1-amino-1-(4-fluoro-2-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171261573
2-[(R)-amino(cyclopentyl)methyl]-5-(diethylamino)phenol;hydrochloride
CID 171197889
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-5-methylhexan-2-ol
CID 171266705
2-[(1S,2R)-1-amino-2-hydroxypentyl]-5-methylphenol;hydrochloride
CID 171270306

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride?
The IUPAC name of 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride (CID 171266478) is 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride?
The canonical SMILES for 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride is CCN(CC)c1ccc([C@H](N)[C@H](O)CCC(C)C)c(O)c1.Cl.
What is the InChIKey of 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride?
The InChIKey is QEKWKEGJMFTSIA-KALLACGZSA-N. The full InChI is InChI=1S/C17H30N2O2.ClH/c1-5-19(6-2)13-8-9-14(16(21)11-13)17(18)15(20)10-7-12(3)4;/h8-9,11-12,15,17,20-21H,5-7,10,18H2,1-4H3;1H/t15-,17+;/m1./s1.
What are the key properties of 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride?
2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride has a molecular weight of 330.90 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-5-(diethylamino)phenol;hydrochloride is sourced from PubChem (CID 171266478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).