1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane

C12H14ClN — CID 115068314

IUPAC1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane
SMILESClc1cccc(C23CC(CCN2)C3)c1
InChIInChI=1S/C12H14ClN/c13-11-3-1-2-10(6-11)12-7-9(8-12)4-5-14-12/h1-3,6,9,14H,4-5,7-8H2
InChIKeyYCDSAMMJSNURJU-UHFFFAOYSA-N
MW207.70 g/mol
LogP2.94
Rot. Bonds1

About 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane

1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane (PubChem CID 115068314) has the molecular formula C12H14ClN and a molecular weight of 207.70 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane
PubChem CID115068314
Molecular FormulaC12H14ClN
Molecular Weight207.70 g/mol
Exact Mass207.08
IUPAC Name1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane
SMILESClc1cccc(C23CC(CCN2)C3)c1
InChIInChI=1S/C12H14ClN/c13-11-3-1-2-10(6-11)12-7-9(8-12)4-5-14-12/h1-3,6,9,14H,4-5,7-8H2
InChIKeyYCDSAMMJSNURJU-UHFFFAOYSA-N
XLogP2.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.70
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 117227380
3-[1-(3-chlorophenyl)cyclopropyl]pyrrolidine
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2-[1-(3-chlorophenyl)cyclobutyl]pyrrolidine
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2-(3-chlorophenyl)-2-propan-2-ylpiperidine
CID 115058678
4a-(3-chlorophenyl)-2,3,4,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;formic acid
CID 174218233
4-(3-chlorophenyl)-2,6-dimethylpiperidin-4-ol
CID 170108590
1-(2-methylphenyl)-2-azabicyclo[3.2.1]octane
CID 115068341
3-(3-chlorophenyl)-3-methylpiperazin-2-one
CID 62352450
2-(3-chlorophenyl)-2,5-dimethyl-1,3-oxazolidine
CID 117229091
1-chloro-3-(1-methylcyclopropyl)benzene;ethane
CID 171088326
2-(3-chlorophenyl)-2-ethylpiperidine
CID 115058675
3-(3-chlorophenyl)-3-ethylpiperazin-2-one
CID 62352117

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane?
The IUPAC name of 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane (CID 115068314) is 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane?
The canonical SMILES for 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane is Clc1cccc(C23CC(CCN2)C3)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane?
The InChIKey is YCDSAMMJSNURJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN/c13-11-3-1-2-10(6-11)12-7-9(8-12)4-5-14-12/h1-3,6,9,14H,4-5,7-8H2.
What are the key properties of 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane?
1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane has a molecular weight of 207.70 g/mol, XLogP of 2.94, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 115068314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).