2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride

C18H29Cl3N2O — CID 68851254

IUPAC2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(CC(c2cccc(Cl)c2)C2CCCCC2O)C1
InChIInChI=1S/C18H27ClN2O.2ClH/c19-14-5-3-4-13(10-14)17(12-21-9-8-15(20)11-21)16-6-1-2-7-18(16)22;;/h3-5,10,15-18,22H,1-2,6-9,11-12,20H2;2*1H/t15-,16?,17?,18?;;/m1../s1
InChIKeyDPXGHMGAVPSBHO-XZNLUTGOSA-N
MW395.80 g/mol
LogP3.85
Rot. Bonds4

About 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride

2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride (PubChem CID 68851254) has the molecular formula C18H29Cl3N2O and a molecular weight of 395.80 g/mol. Its IUPAC name is 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride.

Molecular Properties

Compound Name2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride
PubChem CID68851254
Molecular FormulaC18H29Cl3N2O
Molecular Weight395.80 g/mol
Exact Mass394.13
IUPAC Name2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride
SMILESCl.Cl.N[C@@H]1CCN(CC(c2cccc(Cl)c2)C2CCCCC2O)C1
InChIInChI=1S/C18H27ClN2O.2ClH/c19-14-5-3-4-13(10-14)17(12-21-9-8-15(20)11-21)16-6-1-2-7-18(16)22;;/h3-5,10,15-18,22H,1-2,6-9,11-12,20H2;2*1H/t15-,16?,17?,18?;;/m1../s1
InChIKeyDPXGHMGAVPSBHO-XZNLUTGOSA-N
XLogP3.85
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.80
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride?
The IUPAC name of 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride (CID 68851254) is 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride.
What is the SMILES notation for 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride?
The canonical SMILES for 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride is Cl.Cl.N[C@@H]1CCN(CC(c2cccc(Cl)c2)C2CCCCC2O)C1.
What is the InChIKey of 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride?
The InChIKey is DPXGHMGAVPSBHO-XZNLUTGOSA-N. The full InChI is InChI=1S/C18H27ClN2O.2ClH/c19-14-5-3-4-13(10-14)17(12-21-9-8-15(20)11-21)16-6-1-2-7-18(16)22;;/h3-5,10,15-18,22H,1-2,6-9,11-12,20H2;2*1H/t15-,16?,17?,18?;;/m1../s1.
What are the key properties of 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride?
2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride has a molecular weight of 395.80 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3R)-3-aminopyrrolidin-1-yl]-1-(3-chlorophenyl)ethyl]cyclohexan-1-ol;dihydrochloride is sourced from PubChem (CID 68851254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).