N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C16H25NO3 — CID 62738031

IUPACN-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCNC1CCCCc2c1cc(OC)c(OC)c2OC
InChIInChI=1S/C16H25NO3/c1-5-17-13-9-7-6-8-11-12(13)10-14(18-2)16(20-4)15(11)19-3/h10,13,17H,5-9H2,1-4H3
InChIKeyBRYCGUKGDSGJAT-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.09
Rot. Bonds5

About N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 62738031) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound NameN-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID62738031
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCNC1CCCCc2c1cc(OC)c(OC)c2OC
InChIInChI=1S/C16H25NO3/c1-5-17-13-9-7-6-8-11-12(13)10-14(18-2)16(20-4)15(11)19-3/h10,13,17H,5-9H2,1-4H3
InChIKeyBRYCGUKGDSGJAT-UHFFFAOYSA-N
XLogP3.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 62738031) is N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCNC1CCCCc2c1cc(OC)c(OC)c2OC.
What is the InChIKey of N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is BRYCGUKGDSGJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-17-13-9-7-6-8-11-12(13)10-14(18-2)16(20-4)15(11)19-3/h10,13,17H,5-9H2,1-4H3.
What are the key properties of N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 279.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 62738031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).