(2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride

C17H28Cl2N2O — CID 69359471

IUPAC(2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2CCC1C2
InChIInChI=1S/C17H26N2O.2ClH/c18-15(9-12-4-2-1-3-5-12)17(20)11-19-16-10-13-6-7-14(16)8-13;;/h1-5,13-17,19-20H,6-11,18H2;2*1H/t13?,14?,15-,16-,17+;;/m0../s1
InChIKeyXMDUAIZIDFTBCU-SSIZJZCPSA-N
MW347.33 g/mol
LogP2.54
Rot. Bonds6

About (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride

(2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride (PubChem CID 69359471) has the molecular formula C17H28Cl2N2O and a molecular weight of 347.33 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride
PubChem CID69359471
Molecular FormulaC17H28Cl2N2O
Molecular Weight347.33 g/mol
Exact Mass346.16
IUPAC Name(2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2CCC1C2
InChIInChI=1S/C17H26N2O.2ClH/c18-15(9-12-4-2-1-3-5-12)17(20)11-19-16-10-13-6-7-14(16)8-13;;/h1-5,13-17,19-20H,6-11,18H2;2*1H/t13?,14?,15-,16-,17+;;/m0../s1
InChIKeyXMDUAIZIDFTBCU-SSIZJZCPSA-N
XLogP2.54
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride with MolForge

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Related Compounds

(2R,3S)-3-amino-1-[2-(4-fluorophenyl)ethylamino]-4-phenylbutan-2-ol
CID 68607367
(2R,3S)-3-amino-1-[2-(2-fluorophenyl)ethylamino]-4-phenylbutan-2-ol
CID 68607876
(2R,3S)-3-amino-1-[2-(3-fluorophenyl)ethylamino]-4-phenylbutan-2-ol
CID 68610319
(2R,3S)-3-amino-1-[(4,4-difluorocyclohexyl)amino]-4-phenylbutan-2-ol
CID 69148039
(2R,3S)-3-amino-1-(cyclohexylamino)-4-(3,4-difluorophenyl)butan-2-ol
CID 69357580
(2R,3S)-3-amino-1-[(4,4-difluorocyclohexyl)amino]-4-phenylbutan-2-ol;dihydrochloride
CID 69359494
(2R,3S)-3-amino-1-(cyclohexylamino)-4-(3-fluorophenyl)butan-2-ol
CID 69611307
Benzenemethanol, I+/--[(bicyclo[2.2.1]hept-2-ylamino)methyl]-2,5-difluoro-
CID 64464591
2-(2-Bicyclo[2.2.1]heptanylamino)-1-(2,4-difluorophenyl)ethanol
CID 64464780
2-(2-Bicyclo[2.2.1]heptanylamino)-1-(3,4-difluorophenyl)ethanol
CID 64465562
2-(2-Bicyclo[2.2.1]heptanylamino)-1-(3-fluorophenyl)ethanol
CID 64465751
2-(2-Bicyclo[2.2.1]heptanylamino)-1-(4-fluorophenyl)ethanol
CID 64465769

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride?
The IUPAC name of (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride (CID 69359471) is (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride.
What is the SMILES notation for (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride?
The canonical SMILES for (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride is Cl.Cl.N[C@@H](Cc1ccccc1)[C@H](O)CN[C@H]1CC2CCC1C2.
What is the InChIKey of (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride?
The InChIKey is XMDUAIZIDFTBCU-SSIZJZCPSA-N. The full InChI is InChI=1S/C17H26N2O.2ClH/c18-15(9-12-4-2-1-3-5-12)17(20)11-19-16-10-13-6-7-14(16)8-13;;/h1-5,13-17,19-20H,6-11,18H2;2*1H/t13?,14?,15-,16-,17+;;/m0../s1.
What are the key properties of (2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride?
(2R,3S)-3-amino-1-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride has a molecular weight of 347.33 g/mol, XLogP of 2.54, 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-[[(2S)-2-bicyclo[2.2.1]heptanyl]amino]-4-phenylbutan-2-ol;dihydrochloride is sourced from PubChem (CID 69359471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).