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

C15H23NO3 — CID 62735437

IUPACN-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2c(C)cc(OC)c(OC)c21
InChIInChI=1S/C15H23NO3/c1-5-16-12-9-19-7-6-11-10(2)8-13(17-3)15(18-4)14(11)12/h8,12,16H,5-7,9H2,1-4H3
InChIKeyCJRLUEDVIRKFHR-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.24
Rot. Bonds4

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

N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (PubChem CID 62735437) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.

Molecular Properties

Compound NameN-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
PubChem CID62735437
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC NameN-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
SMILESCCNC1COCCc2c(C)cc(OC)c(OC)c21
InChIInChI=1S/C15H23NO3/c1-5-16-12-9-19-7-6-11-10(2)8-13(17-3)15(18-4)14(11)12/h8,12,16H,5-7,9H2,1-4H3
InChIKeyCJRLUEDVIRKFHR-UHFFFAOYSA-N
XLogP2.24
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62736905
N-ethyl-7-methoxy-1,2,4,5-tetrahydrobenzo[g][3]benzoxepin-5-amine
CID 62735435
N-ethyl-7,9-dimethyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62732239
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-5,6-dimethoxy-3,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888287
5,9-dichloro-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepine
CID 62737501
1-chloro-7,8-dimethoxy-5-methyl-1,2,3,4-tetrahydronaphthalene
CID 62735651
5,6-dimethoxy-N,8-dimethyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 82888676
N-ethyl-4,6-dimethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 43589787
6-bromo-9-methoxy-7-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-ol
CID 65433390
3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 105057499

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The IUPAC name of N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine (CID 62735437) is N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine.
What is the SMILES notation for N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The canonical SMILES for N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is CCNC1COCCc2c(C)cc(OC)c(OC)c21.
What is the InChIKey of N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
The InChIKey is CJRLUEDVIRKFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-16-12-9-19-7-6-11-10(2)8-13(17-3)15(18-4)14(11)12/h8,12,16H,5-7,9H2,1-4H3.
What are the key properties of N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine?
N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine has a molecular weight of 265.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,7-dimethoxy-9-methyl-1,2,4,5-tetrahydro-3-benzoxepin-5-amine is sourced from PubChem (CID 62735437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).