(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine

C11H14BrNO — CID 82380662

IUPAC(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine
SMILESNCC1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C11H14BrNO/c12-10-1-2-11-9(6-10)5-8(7-13)3-4-14-11/h1-2,6,8H,3-5,7,13H2
InChIKeySGHZYCHLQTXYJD-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.35
Rot. Bonds1

About (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine

(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine (PubChem CID 82380662) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine.

Molecular Properties

Compound Name(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine
PubChem CID82380662
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine
SMILESNCC1CCOc2ccc(Br)cc2C1
InChIInChI=1S/C11H14BrNO/c12-10-1-2-11-9(6-10)5-8(7-13)3-4-14-11/h1-2,6,8H,3-5,7,13H2
InChIKeySGHZYCHLQTXYJD-UHFFFAOYSA-N
XLogP2.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine?
The IUPAC name of (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine (CID 82380662) is (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine.
What is the SMILES notation for (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine?
The canonical SMILES for (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine is NCC1CCOc2ccc(Br)cc2C1.
What is the InChIKey of (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine?
The InChIKey is SGHZYCHLQTXYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c12-10-1-2-11-9(6-10)5-8(7-13)3-4-14-11/h1-2,6,8H,3-5,7,13H2.
What are the key properties of (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine?
(7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine has a molecular weight of 256.14 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7-bromo-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)methanamine is sourced from PubChem (CID 82380662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).