4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride

C15H20BrClN2O — CID 162513454

IUPAC4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride
SMILESCC1(C)C(N)C(C)(C)C1Oc1ccc(C#N)c(Br)c1.Cl
InChIInChI=1S/C15H19BrN2O.ClH/c1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;/h5-7,12-13H,18H2,1-4H3;1H
InChIKeyOULQKXNOHJZOAU-UHFFFAOYSA-N
MW359.70 g/mol
LogP3.88
Rot. Bonds2

About 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride

4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride (PubChem CID 162513454) has the molecular formula C15H20BrClN2O and a molecular weight of 359.70 g/mol. Its IUPAC name is 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride
PubChem CID162513454
Molecular FormulaC15H20BrClN2O
Molecular Weight359.70 g/mol
Exact Mass358.04
IUPAC Name4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride
SMILESCC1(C)C(N)C(C)(C)C1Oc1ccc(C#N)c(Br)c1.Cl
InChIInChI=1S/C15H19BrN2O.ClH/c1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;/h5-7,12-13H,18H2,1-4H3;1H
InChIKeyOULQKXNOHJZOAU-UHFFFAOYSA-N
XLogP3.88
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.70
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride?
The IUPAC name of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride (CID 162513454) is 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride.
What is the SMILES notation for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride?
The canonical SMILES for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride is CC1(C)C(N)C(C)(C)C1Oc1ccc(C#N)c(Br)c1.Cl.
What is the InChIKey of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride?
The InChIKey is OULQKXNOHJZOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O.ClH/c1-14(2)12(18)15(3,4)13(14)19-10-6-5-9(8-17)11(16)7-10;/h5-7,12-13H,18H2,1-4H3;1H.
What are the key properties of 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride?
4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride has a molecular weight of 359.70 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2,2,4,4-tetramethylcyclobutyl)oxy-2-bromobenzonitrile;hydrochloride is sourced from PubChem (CID 162513454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).