(2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride

C18H30Cl2N2O — CID 69357598

IUPAC(2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccccc1)[C@H](O)CNC12CCC(CC1)CC2
InChIInChI=1S/C18H28N2O.2ClH/c19-16(12-15-4-2-1-3-5-15)17(21)13-20-18-9-6-14(7-10-18)8-11-18;;/h1-5,14,16-17,20-21H,6-13,19H2;2*1H/t14?,16-,17+,18?;;/m0../s1
InChIKeyMTXUHVQRHPXMBX-BSLNVPDWSA-N
MW361.36 g/mol
LogP3.07
Rot. Bonds6

About (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride

(2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride (PubChem CID 69357598) has the molecular formula C18H30Cl2N2O and a molecular weight of 361.36 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride
PubChem CID69357598
Molecular FormulaC18H30Cl2N2O
Molecular Weight361.36 g/mol
Exact Mass360.17
IUPAC Name(2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccccc1)[C@H](O)CNC12CCC(CC1)CC2
InChIInChI=1S/C18H28N2O.2ClH/c19-16(12-15-4-2-1-3-5-15)17(21)13-20-18-9-6-14(7-10-18)8-11-18;;/h1-5,14,16-17,20-21H,6-13,19H2;2*1H/t14?,16-,17+,18?;;/m0../s1
InChIKeyMTXUHVQRHPXMBX-BSLNVPDWSA-N
XLogP3.07
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride with MolForge

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Related Compounds

(2R,3S)-3-amino-1-[(1-ethylcyclohexyl)amino]-4-phenylbutan-2-ol;dihydrochloride
CID 69361540
(2R,3S)-3-amino-4-phenyl-1-[(1-propan-2-ylcyclobutyl)amino]butan-2-ol
CID 69358318
(2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride
CID 69359471
3-amino-4-phenyl-1-(2-phenylethoxyamino)butan-2-ol
CID 142242604
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
benzyl N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]carbamate;hydrochloride
CID 69358558
(2S,3S)-3-amino-4-phenylbutane-1,2-diol;hydrochloride
CID 139714865
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2R,3S)-3-amino-4-phenyl-1-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]butan-2-ol
CID 67218554
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
3-amino-N-cyclopropyl-2-hydroxy-4-phenylbutanamide;dihydrochloride
CID 66644720
(2S,3S,5R)-2,5-diamino-1,6-diphenylhexan-3-ol
CID 22885973

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride?
The IUPAC name of (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride (CID 69357598) is (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride is Cl.Cl.N[C@@H](Cc1ccccc1)[C@H](O)CNC12CCC(CC1)CC2.
What is the InChIKey of (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride?
The InChIKey is MTXUHVQRHPXMBX-BSLNVPDWSA-N. The full InChI is InChI=1S/C18H28N2O.2ClH/c19-16(12-15-4-2-1-3-5-15)17(21)13-20-18-9-6-14(7-10-18)8-11-18;;/h1-5,14,16-17,20-21H,6-13,19H2;2*1H/t14?,16-,17+,18?;;/m0../s1.
What are the key properties of (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride?
(2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride has a molecular weight of 361.36 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-(1-bicyclo[2.2.2]octanylamino)-4-phenylbutan-2-ol;dihydrochloride is sourced from PubChem (CID 69357598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).