[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol

C12H15BrClNO — CID 115909414

IUPAC[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol
SMILESOCC1(NCc2ccc(Cl)c(Br)c2)CCC1
InChIInChI=1S/C12H15BrClNO/c13-10-6-9(2-3-11(10)14)7-15-12(8-16)4-1-5-12/h2-3,6,15-16H,1,4-5,7-8H2
InChIKeyADIIZBWMUOSSAN-UHFFFAOYSA-N
MW304.62 g/mol
LogP3.11
Rot. Bonds4

About [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol

[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol (PubChem CID 115909414) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol.

Molecular Properties

Compound Name[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol
PubChem CID115909414
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol
SMILESOCC1(NCc2ccc(Cl)c(Br)c2)CCC1
InChIInChI=1S/C12H15BrClNO/c13-10-6-9(2-3-11(10)14)7-15-12(8-16)4-1-5-12/h2-3,6,15-16H,1,4-5,7-8H2
InChIKeyADIIZBWMUOSSAN-UHFFFAOYSA-N
XLogP3.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.62
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol?
The IUPAC name of [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol (CID 115909414) is [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol.
What is the SMILES notation for [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol?
The canonical SMILES for [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol is OCC1(NCc2ccc(Cl)c(Br)c2)CCC1.
What is the InChIKey of [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol?
The InChIKey is ADIIZBWMUOSSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO/c13-10-6-9(2-3-11(10)14)7-15-12(8-16)4-1-5-12/h2-3,6,15-16H,1,4-5,7-8H2.
What are the key properties of [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol?
[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol has a molecular weight of 304.62 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol is sourced from PubChem (CID 115909414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).