[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride

C12H23Cl2FN2O2 — CID 90647197

IUPAC[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride
SMILESCl.Cl.NCC1CCN(Cc2ccccc2F)C1.O.O
InChIInChI=1S/C12H17FN2.2ClH.2H2O/c13-12-4-2-1-3-11(12)9-15-6-5-10(7-14)8-15;;;;/h1-4,10H,5-9,14H2;2*1H;2*1H2
InChIKeyQYSINVBWNWBFHW-UHFFFAOYSA-N
MW317.23 g/mol
LogP0.80
Rot. Bonds3

About [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride

[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride (PubChem CID 90647197) has the molecular formula C12H23Cl2FN2O2 and a molecular weight of 317.23 g/mol. Its IUPAC name is [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride.

Molecular Properties

Compound Name[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride
PubChem CID90647197
Molecular FormulaC12H23Cl2FN2O2
Molecular Weight317.23 g/mol
Exact Mass316.11
IUPAC Name[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride
SMILESCl.Cl.NCC1CCN(Cc2ccccc2F)C1.O.O
InChIInChI=1S/C12H17FN2.2ClH.2H2O/c13-12-4-2-1-3-11(12)9-15-6-5-10(7-14)8-15;;;;/h1-4,10H,5-9,14H2;2*1H;2*1H2
InChIKeyQYSINVBWNWBFHW-UHFFFAOYSA-N
XLogP0.80
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3S)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 42257335
[1-[(2,6-difluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62069119
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512068
[1-[(2,3-difluorophenyl)methyl]piperidin-3-yl]methanamine
CID 43658934
4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzene-1,3-diol
CID 62069266
1-benzyl-3-[(2-fluorophenyl)methyl]pyrrolidine
CID 10614560
N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 55081574
ethane;1-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrate
CID 145081526
[1-[(2-bromophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915654
1-amino-N-[[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 154884967
[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-3-yl]methanamine
CID 62134988
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride?
The IUPAC name of [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride (CID 90647197) is [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride.
What is the SMILES notation for [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride?
The canonical SMILES for [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride is Cl.Cl.NCC1CCN(Cc2ccccc2F)C1.O.O.
What is the InChIKey of [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride?
The InChIKey is QYSINVBWNWBFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2.2ClH.2H2O/c13-12-4-2-1-3-11(12)9-15-6-5-10(7-14)8-15;;;;/h1-4,10H,5-9,14H2;2*1H;2*1H2.
What are the key properties of [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride?
[1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride has a molecular weight of 317.23 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;dihydrate;dihydrochloride is sourced from PubChem (CID 90647197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).