9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C13H17BrClNO — CID 43512564

IUPAC9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCNC1CCCOc2c(Br)cc(Cl)cc21
InChIInChI=1S/C13H17BrClNO/c1-2-5-16-12-4-3-6-17-13-10(12)7-9(15)8-11(13)14/h7-8,12,16H,2-6H2,1H3
InChIKeyHCRCIEPPBZGYCQ-UHFFFAOYSA-N
MW318.64 g/mol
LogP4.32
Rot. Bonds3

About 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512564) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512564
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCNC1CCCOc2c(Br)cc(Cl)cc21
InChIInChI=1S/C13H17BrClNO/c1-2-5-16-12-4-3-6-17-13-10(12)7-9(15)8-11(13)14/h7-8,12,16H,2-6H2,1H3
InChIKeyHCRCIEPPBZGYCQ-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512564) is 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCCNC1CCCOc2c(Br)cc(Cl)cc21.
What is the InChIKey of 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is HCRCIEPPBZGYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-2-5-16-12-4-3-6-17-13-10(12)7-9(15)8-11(13)14/h7-8,12,16H,2-6H2,1H3.
What are the key properties of 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 318.64 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).