3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

C17H26BrNO2 — CID 105057499

IUPAC3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCCNC1CC(C)(C)CCc2c(OC)cc(Br)c(OC)c21
InChIInChI=1S/C17H26BrNO2/c1-6-19-13-10-17(2,3)8-7-11-14(20-4)9-12(18)16(21-5)15(11)13/h9,13,19H,6-8,10H2,1-5H3
InChIKeySUGTYOYFILRZSA-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.48
Rot. Bonds4

About 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine

3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (PubChem CID 105057499) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.

Molecular Properties

Compound Name3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
PubChem CID105057499
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
SMILESCCNC1CC(C)(C)CCc2c(OC)cc(Br)c(OC)c21
InChIInChI=1S/C17H26BrNO2/c1-6-19-13-10-17(2,3)8-7-11-14(20-4)9-12(18)16(21-5)15(11)13/h9,13,19H,6-8,10H2,1-5H3
InChIKeySUGTYOYFILRZSA-UHFFFAOYSA-N
XLogP4.48
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine with MolForge

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Related Compounds

6-bromo-N-ethyl-4,7-dimethoxy-3,3-dimethyl-1,2-dihydroinden-1-amine
CID 105057489
4-bromo-1-methoxy-N,7,7-trimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 55224609
1-methoxy-4,7,7-trimethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 63514934
9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62736905
6-bromo-N,3-diethyl-5,8-dimethoxy-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356694
3-methoxy-2,4,7,7-tetramethyl-N-propyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine
CID 83048006
7-bromo-1-chloro-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 105057519
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 105057486
(1S)-7-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
CID 105057504
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733
6-bromo-3-ethyl-5,8-dimethoxy-N-methyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356652
1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62736545

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The IUPAC name of 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine (CID 105057499) is 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine.
What is the SMILES notation for 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The canonical SMILES for 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is CCNC1CC(C)(C)CCc2c(OC)cc(Br)c(OC)c21.
What is the InChIKey of 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
The InChIKey is SUGTYOYFILRZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-6-19-13-10-17(2,3)8-7-11-14(20-4)9-12(18)16(21-5)15(11)13/h9,13,19H,6-8,10H2,1-5H3.
What are the key properties of 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine?
3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine has a molecular weight of 356.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-1,4-dimethoxy-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-amine is sourced from PubChem (CID 105057499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).