(1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol

C20H33NO4 — CID 54480490

IUPAC(1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol
SMILESCCCCCCCCN[C@@H]1Cc2c(cc(OC)c(OC)c2OC)[C@H]1O
InChIInChI=1S/C20H33NO4/c1-5-6-7-8-9-10-11-21-16-12-15-14(18(16)22)13-17(23-2)20(25-4)19(15)24-3/h13,16,18,21-22H,5-12H2,1-4H3/t16-,18-/m1/s1
InChIKeyXOQNZZULQQMZND-SJLPKXTDSA-N
MW351.49 g/mol
LogP3.62
Rot. Bonds11

About (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol

(1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol (PubChem CID 54480490) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol
PubChem CID54480490
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol
SMILESCCCCCCCCN[C@@H]1Cc2c(cc(OC)c(OC)c2OC)[C@H]1O
InChIInChI=1S/C20H33NO4/c1-5-6-7-8-9-10-11-21-16-12-15-14(18(16)22)13-17(23-2)20(25-4)19(15)24-3/h13,16,18,21-22H,5-12H2,1-4H3/t16-,18-/m1/s1
InChIKeyXOQNZZULQQMZND-SJLPKXTDSA-N
XLogP3.62
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R,2R)-2-amino-4,5,6-trimethoxy-2,3-dihydro-1H-inden-1-ol
CID 54139866
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
N-hexyl-3,4,5-trimethoxyaniline
CID 28876878
3-(2-hydroxyethylamino)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-ol
CID 3029499
2-(nonylamino)cyclohexan-1-ol
CID 62360571
(3S,3aR,6R,6aR)-3-(decylamino)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-ol
CID 78426170
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
4,7-dimethoxy-N-propyl-2,3-dihydro-1H-inden-2-amine
CID 12773157
5-heptadecyl-2,3-dimethoxyphenol
CID 11794867
1-(3,4,5-trimethoxyphenyl)octan-1-one
CID 114966527
5,6,7-trimethoxy-4-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115417654

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol (CID 54480490) is (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol is CCCCCCCCN[C@@H]1Cc2c(cc(OC)c(OC)c2OC)[C@H]1O.
What is the InChIKey of (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is XOQNZZULQQMZND-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H33NO4/c1-5-6-7-8-9-10-11-21-16-12-15-14(18(16)22)13-17(23-2)20(25-4)19(15)24-3/h13,16,18,21-22H,5-12H2,1-4H3/t16-,18-/m1/s1.
What are the key properties of (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol?
(1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 351.49 g/mol, XLogP of 3.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-4,5,6-trimethoxy-2-(octylamino)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 54480490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).