(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide

C17H26BrNO2 — CID 45261247

IUPAC(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide
SMILESBr.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIInChI=1S/C17H25NO2.BrH/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12;/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3;1H/t15-,16-;/m0./s1
InChIKeyUEOPEKUWGLOWLD-MOGJOVFKSA-N
MW356.30 g/mol
LogP3.80
Rot. Bonds2

About (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide

(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide (PubChem CID 45261247) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide
PubChem CID45261247
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide
SMILESBr.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIInChI=1S/C17H25NO2.BrH/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12;/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3;1H/t15-,16-;/m0./s1
InChIKeyUEOPEKUWGLOWLD-MOGJOVFKSA-N
XLogP3.80
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide (CID 45261247) is (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide is Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide?
The InChIKey is UEOPEKUWGLOWLD-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H25NO2.BrH/c1-11-7-8-13-14(17(11)19)9-15(20-16(13)10-18)12-5-3-2-4-6-12;/h7-8,12,15-16,19H,2-6,9-10,18H2,1H3;1H/t15-,16-;/m0./s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide?
(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide has a molecular weight of 356.30 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol;hydrobromide is sourced from PubChem (CID 45261247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).