8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H26BrNO — CID 79352347

IUPAC8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC1(C)C(CNC2CCCOc3cc(Br)ccc32)C1(C)C
InChIInChI=1S/C18H26BrNO/c1-17(2)16(18(17,3)4)11-20-14-6-5-9-21-15-10-12(19)7-8-13(14)15/h7-8,10,14,16,20H,5-6,9,11H2,1-4H3
InChIKeyGNPGUYSAOUBZAN-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.93
Rot. Bonds3

About 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 79352347) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID79352347
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCC1(C)C(CNC2CCCOc3cc(Br)ccc32)C1(C)C
InChIInChI=1S/C18H26BrNO/c1-17(2)16(18(17,3)4)11-20-14-6-5-9-21-15-10-12(19)7-8-13(14)15/h7-8,10,14,16,20H,5-6,9,11H2,1-4H3
InChIKeyGNPGUYSAOUBZAN-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 79352347) is 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CC1(C)C(CNC2CCCOc3cc(Br)ccc32)C1(C)C.
What is the InChIKey of 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is GNPGUYSAOUBZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-17(2)16(18(17,3)4)11-20-14-6-5-9-21-15-10-12(19)7-8-13(14)15/h7-8,10,14,16,20H,5-6,9,11H2,1-4H3.
What are the key properties of 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 352.32 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 79352347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).