4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile

C12H13BrN2O — CID 82801598

IUPAC4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile
SMILESN#Cc1ccc(OC2CC(CN)C2)c(Br)c1
InChIInChI=1S/C12H13BrN2O/c13-11-5-8(6-14)1-2-12(11)16-10-3-9(4-10)7-15/h1-2,5,9-10H,3-4,7,15H2
InChIKeySDPIVBLWAONYQO-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.44
Rot. Bonds3

About 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile

4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile (PubChem CID 82801598) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile
PubChem CID82801598
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile
SMILESN#Cc1ccc(OC2CC(CN)C2)c(Br)c1
InChIInChI=1S/C12H13BrN2O/c13-11-5-8(6-14)1-2-12(11)16-10-3-9(4-10)7-15/h1-2,5,9-10H,3-4,7,15H2
InChIKeySDPIVBLWAONYQO-UHFFFAOYSA-N
XLogP2.44
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(3,3,5-trimethylcyclohexyl)oxybenzonitrile
CID 82797222
4-(2-aminoethoxy)-3-bromobenzonitrile
CID 82800339
4-[3-(aminomethyl)cyclobutyl]oxy-3,5-difluorobenzonitrile
CID 81286522
3-bromo-4-(oxiran-2-ylmethoxy)benzonitrile
CID 174906920
4-[4-(aminomethyl)piperidin-1-yl]-3-bromobenzonitrile
CID 79018753
tert-butyl 4-(2-bromo-4-cyanophenoxy)piperidine-1-carboxylate
CID 156598232
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
4-[[3-(aminomethyl)-4,5-dihydro-1,2-oxazol-5-yl]methoxy]-3-bromobenzonitrile
CID 90285238
3-bromo-4-[2-(methylamino)cyclohexyl]oxybenzonitrile
CID 102634370
3-bromo-4-(2-methylprop-2-enoxy)benzonitrile
CID 117383055
3-bromo-4-octoxybenzonitrile
CID 82797429
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile?
The IUPAC name of 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile (CID 82801598) is 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile.
What is the SMILES notation for 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile?
The canonical SMILES for 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile is N#Cc1ccc(OC2CC(CN)C2)c(Br)c1.
What is the InChIKey of 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile?
The InChIKey is SDPIVBLWAONYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c13-11-5-8(6-14)1-2-12(11)16-10-3-9(4-10)7-15/h1-2,5,9-10H,3-4,7,15H2.
What are the key properties of 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile?
4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile has a molecular weight of 281.15 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)cyclobutyl]oxy-3-bromobenzonitrile is sourced from PubChem (CID 82801598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).