(4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine

C16H21NO2 — CID 140974599

IUPAC(4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine
SMILESCOc1cc2c(cc1OC)C1=C(CCC1)[C@@H](N)CC2
InChIInChI=1S/C16H21NO2/c1-18-15-8-10-6-7-14(17)12-5-3-4-11(12)13(10)9-16(15)19-2/h8-9,14H,3-7,17H2,1-2H3/t14-/m0/s1
InChIKeyDAFODAVPKAXEIJ-AWEZNQCLSA-N
MW259.35 g/mol
LogP2.91
Rot. Bonds2

About (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine

(4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine (PubChem CID 140974599) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine.

Molecular Properties

Compound Name(4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine
PubChem CID140974599
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine
SMILESCOc1cc2c(cc1OC)C1=C(CCC1)[C@@H](N)CC2
InChIInChI=1S/C16H21NO2/c1-18-15-8-10-6-7-14(17)12-5-3-4-11(12)13(10)9-16(15)19-2/h8-9,14H,3-7,17H2,1-2H3/t14-/m0/s1
InChIKeyDAFODAVPKAXEIJ-AWEZNQCLSA-N
XLogP2.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
(6,7-dimethoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)methyl-dimethylazanium
CID 4518460
7-methoxy-5-methyl-2,3-dihydro-1H-inden-1-amine
CID 68632948
(1R)-7-methoxy-5-methyl-2,3-dihydro-1H-inden-1-amine
CID 130713773
(1R)-1-amino-6-methoxy-2,3-dihydro-1H-inden-5-ol
CID 130688462
(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methanamine
CID 16637178
2,3-dimethoxy-9,10-dihydrophenanthren-9-amine
CID 70537938
[(1R)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl]hydrazine
CID 124633928
13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 623410
(2R)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 101368184
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
(2E)-2-(6,7-dimethoxy-2-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)acetic acid
CID 84638800

Frequently Asked Questions

What is the IUPAC name of (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine?
The IUPAC name of (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine (CID 140974599) is (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine.
What is the SMILES notation for (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine?
The canonical SMILES for (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine is COc1cc2c(cc1OC)C1=C(CCC1)[C@@H](N)CC2.
What is the InChIKey of (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine?
The InChIKey is DAFODAVPKAXEIJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO2/c1-18-15-8-10-6-7-14(17)12-5-3-4-11(12)13(10)9-16(15)19-2/h8-9,14H,3-7,17H2,1-2H3/t14-/m0/s1.
What are the key properties of (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine?
(4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine has a molecular weight of 259.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-8,9-dimethoxy-1,2,3,4,5,6-hexahydrobenzo[e]azulen-4-amine is sourced from PubChem (CID 140974599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).