(1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride

C17H26ClNO3 — CID 18641649

IUPAC(1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride
SMILESCl.NC[C@@H]1O[C@H](C2CCCCC2)CCc2c1ccc(O)c2O
InChIInChI=1S/C17H25NO3.ClH/c18-10-16-12-6-8-14(19)17(20)13(12)7-9-15(21-16)11-4-2-1-3-5-11;/h6,8,11,15-16,19-20H,1-5,7,9-10,18H2;1H/t15-,16-;/m0./s1
InChIKeyJOXZAKFRBRCKEJ-MOGJOVFKSA-N
MW327.85 g/mol
LogP3.43
Rot. Bonds2

About (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride

(1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride (PubChem CID 18641649) has the molecular formula C17H26ClNO3 and a molecular weight of 327.85 g/mol. Its IUPAC name is (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride.

Molecular Properties

Compound Name(1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride
PubChem CID18641649
Molecular FormulaC17H26ClNO3
Molecular Weight327.85 g/mol
Exact Mass327.16
IUPAC Name(1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride
SMILESCl.NC[C@@H]1O[C@H](C2CCCCC2)CCc2c1ccc(O)c2O
InChIInChI=1S/C17H25NO3.ClH/c18-10-16-12-6-8-14(19)17(20)13(12)7-9-15(21-16)11-4-2-1-3-5-11;/h6,8,11,15-16,19-20H,1-5,7,9-10,18H2;1H/t15-,16-;/m0./s1
InChIKeyJOXZAKFRBRCKEJ-MOGJOVFKSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.85
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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CID 22161810
1-(aminomethyl)-1,3-dihydro-2-benzofuran-4,5-diol
CID 13387299
(1S,3R)-1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol;hydrochloride
CID 14809028
(1R,3R)-1-(aminomethyl)-3-(2,2-dimethylpropyl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 22868686
1-(aminomethyl)-3-phenyl-3,4-dihydro-1H-isochromene-5,6-diol
CID 4518925
1-(aminomethyl)-3-[3-(quinolin-2-ylamino)cyclohexyl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 154704669
(1R,3S)-1-(aminomethyl)-3-[1-[3-(2-methyl-1H-indol-3-yl)propyl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrochloride
CID 67554540
ethane;1-ethyl-3-(oxan-4-yl)-3,4-dihydro-1H-isochromene-5,6-diol
CID 167565257
(1R,3S)-1-(aminomethyl)-6-methyl-3-(1-propan-2-ylpiperidin-2-yl)-3,4-dihydro-1H-isochromen-5-ol;dihydrochloride
CID 69463502
(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 142643767
1-(aminomethyl)-3-[(2-phenylphenoxy)methyl]-3,4-dihydro-1H-isochromene-5,6-diol
CID 22161845
(1R,3S)-1-(aminomethyl)-3-[1-[2-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]piperidin-4-yl]-3,4-dihydro-1H-isochromene-5,6-diol;dihydrobromide
CID 142643766

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride?
The IUPAC name of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride (CID 18641649) is (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride.
What is the SMILES notation for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride?
The canonical SMILES for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride is Cl.NC[C@@H]1O[C@H](C2CCCCC2)CCc2c1ccc(O)c2O.
What is the InChIKey of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride?
The InChIKey is JOXZAKFRBRCKEJ-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H25NO3.ClH/c18-10-16-12-6-8-14(19)17(20)13(12)7-9-15(21-16)11-4-2-1-3-5-11;/h6,8,11,15-16,19-20H,1-5,7,9-10,18H2;1H/t15-,16-;/m0./s1.
What are the key properties of (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride?
(1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride has a molecular weight of 327.85 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-(aminomethyl)-3-cyclohexyl-1,3,4,5-tetrahydro-2-benzoxepine-6,7-diol;hydrochloride is sourced from PubChem (CID 18641649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).