1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine

C14H21BrN2O — CID 82967944

IUPAC1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESCC1CN(c2cc(Br)ccc2C(C)N)CCCO1
InChIInChI=1S/C14H21BrN2O/c1-10-9-17(6-3-7-18-10)14-8-12(15)4-5-13(14)11(2)16/h4-5,8,10-11H,3,6-7,9,16H2,1-2H3
InChIKeyRMUMFWGQRQUUDZ-UHFFFAOYSA-N
MW313.24 g/mol
LogP3.08
Rot. Bonds2

About 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine

1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine (PubChem CID 82967944) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine
PubChem CID82967944
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESCC1CN(c2cc(Br)ccc2C(C)N)CCCO1
InChIInChI=1S/C14H21BrN2O/c1-10-9-17(6-3-7-18-10)14-8-12(15)4-5-13(14)11(2)16/h4-5,8,10-11H,3,6-7,9,16H2,1-2H3
InChIKeyRMUMFWGQRQUUDZ-UHFFFAOYSA-N
XLogP3.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine?
The IUPAC name of 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine (CID 82967944) is 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine is CC1CN(c2cc(Br)ccc2C(C)N)CCCO1.
What is the InChIKey of 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine?
The InChIKey is RMUMFWGQRQUUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-10-9-17(6-3-7-18-10)14-8-12(15)4-5-13(14)11(2)16/h4-5,8,10-11H,3,6-7,9,16H2,1-2H3.
What are the key properties of 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine?
1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine has a molecular weight of 313.24 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 82967944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).