1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C16H24BrNO2 — CID 62736545

IUPAC1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1CCCCc2c(Br)cc(OC)c(OC)c21
InChIInChI=1S/C16H24BrNO2/c1-4-9-18-13-8-6-5-7-11-12(17)10-14(19-2)16(20-3)15(11)13/h10,13,18H,4-9H2,1-3H3
InChIKeyBYATWNNHZFQHAL-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.23
Rot. Bonds5

About 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 62736545) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID62736545
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCCNC1CCCCc2c(Br)cc(OC)c(OC)c21
InChIInChI=1S/C16H24BrNO2/c1-4-9-18-13-8-6-5-7-11-12(17)10-14(19-2)16(20-3)15(11)13/h10,13,18H,4-9H2,1-3H3
InChIKeyBYATWNNHZFQHAL-UHFFFAOYSA-N
XLogP4.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine with MolForge

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Related Compounds

8-bromo-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 62737652
5-methoxy-N-propyl-8,9,10,11-tetrahydro-7H-cyclohepta[a]naphthalen-7-amine
CID 63513706
9-bromo-N-ethyl-6,7-dimethoxy-1,2,4,5-tetrahydro-3-benzoxepin-5-amine
CID 62736905
N-ethyl-1,2,3-trimethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62738031
1,3-difluoro-4-methyl-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79732480
1-bromo-N-ethyl-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 62735801
5,6,7-trimethoxy-4-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417654
N-ethyl-5,6,7-trimethoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55109328
5,7-dimethoxy-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383413
1-chloro-3,4-difluoro-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 107477722
6-bromo-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 15354623
6-bromo-3-ethyl-5,8-dimethoxy-N-propyl-3,4-dihydro-1H-isothiochromen-4-amine
CID 105356733

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 62736545) is 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCCNC1CCCCc2c(Br)cc(OC)c(OC)c21.
What is the InChIKey of 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is BYATWNNHZFQHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-4-9-18-13-8-6-5-7-11-12(17)10-14(19-2)16(20-3)15(11)13/h10,13,18H,4-9H2,1-3H3.
What are the key properties of 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 342.28 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,4-dimethoxy-N-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 62736545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).