9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

C14H20BrNO3 — CID 62736905

IUPAC9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2c(Br)cc(OC)c(OC)c21
InChIInChI=1S/C14H20BrNO3/c1-4-16-11-8-19-6-5-9-10(15)7-12(17-2)14(18-3)13(9)11/h7,11,16H,4-6,8H2,1-3H3
InChIKeyRUDKZXHLFNNODH-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.69
Rot. Bonds4

About 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine

9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (PubChem CID 62736905) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.

Molecular Properties

Compound Name9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
PubChem CID62736905
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2c(Br)cc(OC)c(OC)c21
InChIInChI=1S/C14H20BrNO3/c1-4-16-11-8-19-6-5-9-10(15)7-12(17-2)14(18-3)13(9)11/h7,11,16H,4-6,8H2,1-3H3
InChIKeyRUDKZXHLFNNODH-UHFFFAOYSA-N
XLogP2.69
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62735437
N-ethyl-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepin-5-amine
CID 62735435
1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62736545
3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 105057499
6-bromo-N-ethyl-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 105057489
5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737501
N-ethyl-5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55109328
N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62738031
N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62732239
6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
N-ethyl-4,6-dimethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 43589787
N-ethyl-7,9-di(propan-2-yl)-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62729891

Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The IUPAC name of 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (CID 62736905) is 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.
What is the SMILES notation for 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The canonical SMILES for 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is CCNC1COCCc2c(Br)cc(OC)c(OC)c21.
What is the InChIKey of 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The InChIKey is RUDKZXHLFNNODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-4-16-11-8-19-6-5-9-10(15)7-12(17-2)14(18-3)13(9)11/h7,11,16H,4-6,8H2,1-3H3.
What are the key properties of 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine has a molecular weight of 330.22 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is sourced from PubChem (CID 62736905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).