1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine

C13H19ClN2 — CID 83980773

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H19ClN2/c1-10(15)12-6-7-16(9-12)8-11-2-4-13(14)5-3-11/h2-5,10,12H,6-9,15H2,1H3
InChIKeyQSHDATJAVHYHIY-UHFFFAOYSA-N
MW238.76 g/mol
LogP2.51
Rot. Bonds3

About 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine

1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine (PubChem CID 83980773) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
PubChem CID83980773
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C13H19ClN2/c1-10(15)12-6-7-16(9-12)8-11-2-4-13(14)5-3-11/h2-5,10,12H,6-9,15H2,1H3
InChIKeyQSHDATJAVHYHIY-UHFFFAOYSA-N
XLogP2.51
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine (CID 83980773) is 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is QSHDATJAVHYHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-10(15)12-6-7-16(9-12)8-11-2-4-13(14)5-3-11/h2-5,10,12H,6-9,15H2,1H3.
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine?
1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 238.76 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 83980773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).