1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol

C19H29BrO3 — CID 100922846

IUPAC1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
SMILESCOc1ccc(Br)cc1C(O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H29BrO3/c1-12(2)15-7-5-13(3)9-19(15)23-11-17(21)16-10-14(20)6-8-18(16)22-4/h6,8,10,12-13,15,17,19,21H,5,7,9,11H2,1-4H3/t13-,15+,17?,19-/m1/s1
InChIKeyTYAUVBWJCLTAES-UZMCMHRPSA-N
MW385.34 g/mol
LogP4.97
Rot. Bonds6

About 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol

1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol (PubChem CID 100922846) has the molecular formula C19H29BrO3 and a molecular weight of 385.34 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
PubChem CID100922846
Molecular FormulaC19H29BrO3
Molecular Weight385.34 g/mol
Exact Mass384.13
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
SMILESCOc1ccc(Br)cc1C(O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C19H29BrO3/c1-12(2)15-7-5-13(3)9-19(15)23-11-17(21)16-10-14(20)6-8-18(16)22-4/h6,8,10,12-13,15,17,19,21H,5,7,9,11H2,1-4H3/t13-,15+,17?,19-/m1/s1
InChIKeyTYAUVBWJCLTAES-UZMCMHRPSA-N
XLogP4.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol with MolForge

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Related Compounds

1-(2,5-dimethoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol
CID 100922847
1-(3-aminophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol
CID 62268624
5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 43098258
5-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxybenzoic acid
CID 114896117
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methyl-2-propan-2-ylcyclohexan-1-amine
CID 43710191
4-bromo-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyaniline
CID 65342644
2-(3,5-dimethylcyclohexyl)oxy-1-(2-methoxy-5-methylphenyl)ethanol
CID 64728823
2-(5-bromo-2-methoxyphenyl)-1-(3-methylcyclopentyl)ethanol
CID 65401347
2-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2-methoxyphenyl)ethanol
CID 63428493
1-(5-bromo-2-methoxyphenyl)-3,4,4-trimethylpentan-1-ol
CID 63832427
(R)-(3,4-dimethoxyphenyl)-[[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxyphosphoryl]methanol
CID 42427819
1,2-bis(5-bromo-2-methoxyphenyl)ethanol
CID 63895550

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol (CID 100922846) is 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol is COc1ccc(Br)cc1C(O)CO[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol?
The InChIKey is TYAUVBWJCLTAES-UZMCMHRPSA-N. The full InChI is InChI=1S/C19H29BrO3/c1-12(2)15-7-5-13(3)9-19(15)23-11-17(21)16-10-14(20)6-8-18(16)22-4/h6,8,10,12-13,15,17,19,21H,5,7,9,11H2,1-4H3/t13-,15+,17?,19-/m1/s1.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol?
1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol has a molecular weight of 385.34 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol is sourced from PubChem (CID 100922846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).