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

C17H25NO2 — CID 15711850

IUPAC(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIInChI=1S/C17H25NO2/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/t15-,16-/m0/s1
InChIKeyHSJYTPFWWPUYDT-HOTGVXAUSA-N
MW275.39 g/mol
LogP3.22
Rot. Bonds2

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

(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol (PubChem CID 15711850) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol
PubChem CID15711850
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol
SMILESCc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIInChI=1S/C17H25NO2/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/t15-,16-/m0/s1
InChIKeyHSJYTPFWWPUYDT-HOTGVXAUSA-N
XLogP3.22
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.22
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?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol (CID 15711850) is (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol is 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?
The InChIKey is HSJYTPFWWPUYDT-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H25NO2/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/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?
(1R,3S)-1-(aminomethyl)-3-cyclohexyl-6-methyl-3,4-dihydro-1H-isochromen-5-ol has a molecular weight of 275.39 g/mol, XLogP of 3.22, 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 is sourced from PubChem (CID 15711850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).