1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane

C12H14BrN — CID 84804235

IUPAC1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESBrc1cccc(CC23CNCC2C3)c1
InChIInChI=1S/C12H14BrN/c13-11-3-1-2-9(4-11)5-12-6-10(12)7-14-8-12/h1-4,10,14H,5-8H2
InChIKeyHCWJEFRPXKLVTL-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.60
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane

1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 84804235) has the molecular formula C12H14BrN and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID84804235
Molecular FormulaC12H14BrN
Molecular Weight252.15 g/mol
Exact Mass251.03
IUPAC Name1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane
SMILESBrc1cccc(CC23CNCC2C3)c1
InChIInChI=1S/C12H14BrN/c13-11-3-1-2-9(4-11)5-12-6-10(12)7-14-8-12/h1-4,10,14H,5-8H2
InChIKeyHCWJEFRPXKLVTL-UHFFFAOYSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84777463
3-[(3-bromophenyl)methyl]-3-ethylazetidine
CID 79451956
1-[(2-fluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 84771998
3-[(3-bromophenyl)methyl]azetidine;hydrochloride
CID 137347061
6-[(3-bromophenyl)methyl]bicyclo[3.1.0]hexan-6-ol
CID 79331771
1-[(2-bromophenoxy)methyl]-3-azabicyclo[3.1.0]hexane
CID 84738582
1-[(3-bromophenyl)methyl]cycloheptan-1-ol
CID 60797544
3-[(3-bromophenyl)methyl]oxetan-3-ol
CID 164643776
2-[(3-bromophenyl)methyl]-1,3,3-trimethylbicyclo[2.2.1]heptan-2-ol
CID 115401415
2-[(3-bromophenyl)methyl]-2,5,5-trimethyl-1,3-oxazinane
CID 117227260
3-[(3-bromophenyl)methyl]-3-chlorothietane
CID 123511123
2-[(3-bromophenyl)methyl]-2,5-dimethyl-1,3-oxazinane
CID 117227258

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane (CID 84804235) is 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane is Brc1cccc(CC23CNCC2C3)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is HCWJEFRPXKLVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN/c13-11-3-1-2-9(4-11)5-12-6-10(12)7-14-8-12/h1-4,10,14H,5-8H2.
What are the key properties of 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane?
1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 252.15 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 84804235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).