4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile

C15H19BrN2O — CID 107281557

IUPAC4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile
SMILESN#Cc1ccc(OCC2(N)CCCCCC2)cc1Br
InChIInChI=1S/C15H19BrN2O/c16-14-9-13(6-5-12(14)10-17)19-11-15(18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,11,18H2
InChIKeyXDUHORCYOCTNEJ-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.75
Rot. Bonds3

About 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile

4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile (PubChem CID 107281557) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile
PubChem CID107281557
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile
SMILESN#Cc1ccc(OCC2(N)CCCCCC2)cc1Br
InChIInChI=1S/C15H19BrN2O/c16-14-9-13(6-5-12(14)10-17)19-11-15(18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,11,18H2
InChIKeyXDUHORCYOCTNEJ-UHFFFAOYSA-N
XLogP3.75
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromophenoxy)methyl]cyclohexan-1-amine
CID 84715279
4-[(1-aminocycloheptyl)methoxy]-2-bromo-3-fluorobenzonitrile
CID 107539832
2-[(1-aminocyclohexyl)methoxy]-5-chlorobenzonitrile
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1-[(3-bromophenoxy)methyl]cyclohexan-1-amine
CID 84715280
2-bromo-4-(cyclopentylmethoxy)benzonitrile
CID 107277070
1-[(4-bromophenoxy)methyl]cyclobutan-1-amine
CID 84708806
2-bromo-4-propoxybenzonitrile
CID 104573953
2-[(1-aminocyclopentyl)methoxy]-5-(trifluoromethyl)benzonitrile
CID 64572246
2-bromo-4-(2,2-difluoroethoxy)benzonitrile
CID 107277090
2-bromo-4-hexoxybenzonitrile
CID 107276962
2-[(1-aminocyclopentyl)methoxy]-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 79877225
2-bromo-4-(piperidin-2-ylmethoxy)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile?
The IUPAC name of 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile (CID 107281557) is 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile.
What is the SMILES notation for 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile?
The canonical SMILES for 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile is N#Cc1ccc(OCC2(N)CCCCCC2)cc1Br.
What is the InChIKey of 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile?
The InChIKey is XDUHORCYOCTNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-14-9-13(6-5-12(14)10-17)19-11-15(18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,11,18H2.
What are the key properties of 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile?
4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile has a molecular weight of 323.23 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-aminocycloheptyl)methoxy]-2-bromobenzonitrile is sourced from PubChem (CID 107281557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).