4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

C12H17Cl2FN2O — CID 120961768

IUPAC4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.OC1CNCC1CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O.ClH/c13-10-3-8(1-2-11(10)14)4-15-5-9-6-16-7-12(9)17;/h1-3,9,12,15-17H,4-7H2;1H
InChIKeyJQHBUSZFJWAYRM-UHFFFAOYSA-N
MW295.19 g/mol
LogP1.57
Rot. Bonds4

About 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 120961768) has the molecular formula C12H17Cl2FN2O and a molecular weight of 295.19 g/mol. Its IUPAC name is 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID120961768
Molecular FormulaC12H17Cl2FN2O
Molecular Weight295.19 g/mol
Exact Mass294.07
IUPAC Name4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCl.OC1CNCC1CNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFN2O.ClH/c13-10-3-8(1-2-11(10)14)4-15-5-9-6-16-7-12(9)17;/h1-3,9,12,15-17H,4-7H2;1H
InChIKeyJQHBUSZFJWAYRM-UHFFFAOYSA-N
XLogP1.57
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-chlorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962488
4-[[(4-chloro-3-methylphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120962643
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
4-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120961800
4-[[(4-propan-2-ylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962692
N-(azetidin-3-ylmethyl)-2-(3-chloro-4-fluorophenyl)ethanamine
CID 115207813
4-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963112
4-[[[3-(trifluoromethyl)phenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962314
4-[[[1-(4-chlorophenyl)pyrazol-4-yl]methylamino]methyl]pyrrolidin-3-ol
CID 120962517
2-(3-chloro-4-fluorophenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120943889
4-[[(6-chloroimidazo[1,2-a]pyridin-3-yl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962540
4-[[(6-methoxynaphthalen-2-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962307

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (CID 120961768) is 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is Cl.OC1CNCC1CNCc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is JQHBUSZFJWAYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O.ClH/c13-10-3-8(1-2-11(10)14)4-15-5-9-6-16-7-12(9)17;/h1-3,9,12,15-17H,4-7H2;1H.
What are the key properties of 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 295.19 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120961768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).