[2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine

C16H18ClN3 — CID 62500745

IUPAC[2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine
SMILESNCc1c(Cl)cccc1N1CCCC1c1ccncc1
InChIInChI=1S/C16H18ClN3/c17-14-3-1-4-16(13(14)11-18)20-10-2-5-15(20)12-6-8-19-9-7-12/h1,3-4,6-9,15H,2,5,10-11,18H2
InChIKeySTFFGRJXKSEUOA-UHFFFAOYSA-N
MW287.79 g/mol
LogP3.54
Rot. Bonds3

About [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine

[2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine (PubChem CID 62500745) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine.

Molecular Properties

Compound Name[2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine
PubChem CID62500745
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name[2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine
SMILESNCc1c(Cl)cccc1N1CCCC1c1ccncc1
InChIInChI=1S/C16H18ClN3/c17-14-3-1-4-16(13(14)11-18)20-10-2-5-15(20)12-6-8-19-9-7-12/h1,3-4,6-9,15H,2,5,10-11,18H2
InChIKeySTFFGRJXKSEUOA-UHFFFAOYSA-N
XLogP3.54
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine?
The IUPAC name of [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine (CID 62500745) is [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine.
What is the SMILES notation for [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine?
The canonical SMILES for [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine is NCc1c(Cl)cccc1N1CCCC1c1ccncc1.
What is the InChIKey of [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine?
The InChIKey is STFFGRJXKSEUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c17-14-3-1-4-16(13(14)11-18)20-10-2-5-15(20)12-6-8-19-9-7-12/h1,3-4,6-9,15H,2,5,10-11,18H2.
What are the key properties of [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine?
[2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine has a molecular weight of 287.79 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-6-(2-pyridin-4-ylpyrrolidin-1-yl)phenyl]methanamine is sourced from PubChem (CID 62500745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).