(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane

C12H15ClN2 — CID 91873396

IUPAC(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESClc1ccc(CN2C[C@@H]3C[C@@H]2CN3)cc1
InChIInChI=1S/C12H15ClN2/c13-10-3-1-9(2-4-10)7-15-8-11-5-12(15)6-14-11/h1-4,11-12,14H,5-8H2/t11-,12+/m0/s1
InChIKeyJRXFRRAVHNPHTL-NWDGAFQWSA-N
MW222.72 g/mol
LogP1.89
Rot. Bonds2

About (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane

(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 91873396) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID91873396
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESClc1ccc(CN2C[C@@H]3C[C@@H]2CN3)cc1
InChIInChI=1S/C12H15ClN2/c13-10-3-1-9(2-4-10)7-15-8-11-5-12(15)6-14-11/h1-4,11-12,14H,5-8H2/t11-,12+/m0/s1
InChIKeyJRXFRRAVHNPHTL-NWDGAFQWSA-N
XLogP1.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 91873396) is (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane is Clc1ccc(CN2C[C@@H]3C[C@@H]2CN3)cc1.
What is the InChIKey of (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is JRXFRRAVHNPHTL-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H15ClN2/c13-10-3-1-9(2-4-10)7-15-8-11-5-12(15)6-14-11/h1-4,11-12,14H,5-8H2/t11-,12+/m0/s1.
What are the key properties of (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 222.72 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 91873396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).