(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride

C17H30Cl2N2O3 — CID 146118934

IUPAC(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C17H28N2O3.2ClH/c1-12(2)18-9-14-16(17(21)15(11-20)22-14)19(3)10-13-7-5-4-6-8-13;;/h4-8,12,14-18,20-21H,9-11H2,1-3H3;2*1H/t14-,15+,16-,17-;;/m1../s1
InChIKeyPROGYQPTFUCQKY-PEWAZMTKSA-N
MW381.34 g/mol
LogP1.45
Rot. Bonds7

About (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride

(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride (PubChem CID 146118934) has the molecular formula C17H30Cl2N2O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride.

Molecular Properties

Compound Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
PubChem CID146118934
Molecular FormulaC17H30Cl2N2O3
Molecular Weight381.34 g/mol
Exact Mass380.16
IUPAC Name(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride
SMILESCC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N(C)Cc1ccccc1.Cl.Cl
InChIInChI=1S/C17H28N2O3.2ClH/c1-12(2)18-9-14-16(17(21)15(11-20)22-14)19(3)10-13-7-5-4-6-8-13;;/h4-8,12,14-18,20-21H,9-11H2,1-3H3;2*1H/t14-,15+,16-,17-;;/m1../s1
InChIKeyPROGYQPTFUCQKY-PEWAZMTKSA-N
XLogP1.45
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)oxolan-3-ol;dihydrochloride
CID 146118932
4-[2-(dimethylamino)ethyl-methylamino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol
CID 74577864
(2S,3S,4S,5R)-5-[(cyclohexylamino)methyl]-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162874255
(2S,3S,4R,5R)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]-5-[(oxan-4-ylamino)methyl]oxolan-3-ol;dihydrochloride
CID 146118881
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide;hydrochloride
CID 146118861
N-[[4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 74578308
(2S,3S,4S,5R)-5-(aminomethyl)-2-(hydroxymethyl)-4-[methyl(2-phenylethyl)amino]oxolan-3-ol
CID 162796954
N-[[(2R,3S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzenesulfonamide
CID 163167916
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]oxolane-3,4-diol
CID 44585243
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
N-[[(2R,3R,4S,5S)-3-[2-(dimethylamino)ethyl-methylamino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]furan-2-carboxamide;dihydrochloride
CID 146118610
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]-3-thiophen-3-ylurea;hydrochloride
CID 146118874

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The IUPAC name of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride (CID 146118934) is (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride.
What is the SMILES notation for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The canonical SMILES for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride is CC(C)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N(C)Cc1ccccc1.Cl.Cl.
What is the InChIKey of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride?
The InChIKey is PROGYQPTFUCQKY-PEWAZMTKSA-N. The full InChI is InChI=1S/C17H28N2O3.2ClH/c1-12(2)18-9-14-16(17(21)15(11-20)22-14)19(3)10-13-7-5-4-6-8-13;;/h4-8,12,14-18,20-21H,9-11H2,1-3H3;2*1H/t14-,15+,16-,17-;;/m1../s1.
What are the key properties of (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride?
(2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride has a molecular weight of 381.34 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-4-[benzyl(methyl)amino]-2-(hydroxymethyl)-5-[(propan-2-ylamino)methyl]oxolan-3-ol;dihydrochloride is sourced from PubChem (CID 146118934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).