(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene

C19H21BrO3 — CID 134940287

IUPAC(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc([C@H]2c3ccccc3CC[C@@H]2Br)c(OC)c1OC
InChIInChI=1S/C19H21BrO3/c1-21-16-11-9-14(18(22-2)19(16)23-3)17-13-7-5-4-6-12(13)8-10-15(17)20/h4-7,9,11,15,17H,8,10H2,1-3H3/t15-,17+/m0/s1
InChIKeyMOAAMTQCMHZPJD-DOTOQJQBSA-N
MW377.28 g/mol
LogP4.55
Rot. Bonds4

About (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene

(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 134940287) has the molecular formula C19H21BrO3 and a molecular weight of 377.28 g/mol. Its IUPAC name is (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID134940287
Molecular FormulaC19H21BrO3
Molecular Weight377.28 g/mol
Exact Mass376.07
IUPAC Name(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccc([C@H]2c3ccccc3CC[C@@H]2Br)c(OC)c1OC
InChIInChI=1S/C19H21BrO3/c1-21-16-11-9-14(18(22-2)19(16)23-3)17-13-7-5-4-6-12(13)8-10-15(17)20/h4-7,9,11,15,17H,8,10H2,1-3H3/t15-,17+/m0/s1
InChIKeyMOAAMTQCMHZPJD-DOTOQJQBSA-N
XLogP4.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.28
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R)-2-bromo-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 11688277
1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-indene
CID 91416064
N-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 43181895
(1S,2R)-2-(2-methoxyphenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
CID 10848491
2-(2,3-dihydro-1H-inden-1-yl)-6,7-dimethoxy-3H-isoindol-1-one
CID 68963485
N-[(2,3,4-trimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 3126346
(6aS,12bR)-1,3-dimethoxy-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene
CID 56654264
1-cyclopropyl-2,3-dimethoxybenzene
CID 22923325
2-(2,3-dihydro-1H-inden-1-yloxy)-3-methoxybenzonitrile
CID 117052936
1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-1-ium iodide
CID 23372178
2-[(3-bromo-4-methoxyphenyl)methyl]-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 63460223
(1R,2R)-2-bromo-1-(2-bromo-4-methylphenoxy)-1,2,3,4-tetrahydronaphthalene
CID 10475823

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene (CID 134940287) is (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene is COc1ccc([C@H]2c3ccccc3CC[C@@H]2Br)c(OC)c1OC.
What is the InChIKey of (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is MOAAMTQCMHZPJD-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H21BrO3/c1-21-16-11-9-14(18(22-2)19(16)23-3)17-13-7-5-4-6-12(13)8-10-15(17)20/h4-7,9,11,15,17H,8,10H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene?
(1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 377.28 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-bromo-1-(2,3,4-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 134940287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).