(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane

C12H15ClN2 — CID 7171836

IUPAC(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESClc1cccc(CN2C[C@H]3C[C@H]2CN3)c1
InChIInChI=1S/C12H15ClN2/c13-10-3-1-2-9(4-10)7-15-8-11-5-12(15)6-14-11/h1-4,11-12,14H,5-8H2/t11-,12+/m1/s1
InChIKeyIRHUANWOGPQCIS-NEPJUHHUSA-N
MW222.72 g/mol
LogP1.89
Rot. Bonds2

About (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane

(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 7171836) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID7171836
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name(1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESClc1cccc(CN2C[C@H]3C[C@H]2CN3)c1
InChIInChI=1S/C12H15ClN2/c13-10-3-1-2-9(4-10)7-15-8-11-5-12(15)6-14-11/h1-4,11-12,14H,5-8H2/t11-,12+/m1/s1
InChIKeyIRHUANWOGPQCIS-NEPJUHHUSA-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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Related Compounds

(1S,4S)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853698
(1R,4S)-2-[(4-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 91873396
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.1]heptane;hydrobromide
CID 141204982
2-(naphthalen-2-ylmethyl)-2,5-diazabicyclo[2.2.1]heptane
CID 2760916
(1R,4S)-2-[[4-(trifluoromethyl)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 98080628
(2R,5S)-1-[(3-chlorophenyl)methyl]-2,5-dimethylpiperazine
CID 71174749
(1R,4R)-2-[(5-chlorofuran-2-yl)methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 71028590
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
(1S,4S)-2-[(3-methoxyphenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane;bis(2,2,2-trifluoroacetic acid)
CID 76853699
1-[(3-chlorophenyl)methyl]-2,5-dicyclopropylpiperazine
CID 64862434
(1S,4S)-2-benzyl-2,5-diazabicyclo[2.2.2]octane;dihydrochloride
CID 155921130
4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-N-(2-phenylethyl)benzenesulfonamide
CID 90825825

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane (CID 7171836) is (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane is Clc1cccc(CN2C[C@H]3C[C@H]2CN3)c1.
What is the InChIKey of (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is IRHUANWOGPQCIS-NEPJUHHUSA-N. The full InChI is InChI=1S/C12H15ClN2/c13-10-3-1-2-9(4-10)7-15-8-11-5-12(15)6-14-11/h1-4,11-12,14H,5-8H2/t11-,12+/m1/s1.
What are the key properties of (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane?
(1S,4R)-2-[(3-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 (1S,4R)-2-[(3-chlorophenyl)methyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 7171836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).