5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride

C12H18ClNO3 — CID 171246230

IUPAC5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)cc(O)c1)C1CCOCC1
InChIInChI=1S/C12H17NO3.ClH/c13-12(8-1-3-16-4-2-8)9-5-10(14)7-11(15)6-9;/h5-8,12,14-15H,1-4,13H2;1H/t12-;/m1./s1
InChIKeyTXJGOEVDRKRLSL-UTONKHPSSA-N
MW259.73 g/mol
LogP1.95
Rot. Bonds2

About 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride

5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride (PubChem CID 171246230) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride
PubChem CID171246230
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride
SMILESCl.N[C@@H](c1cc(O)cc(O)c1)C1CCOCC1
InChIInChI=1S/C12H17NO3.ClH/c13-12(8-1-3-16-4-2-8)9-5-10(14)7-11(15)6-9;/h5-8,12,14-15H,1-4,13H2;1H/t12-;/m1./s1
InChIKeyTXJGOEVDRKRLSL-UTONKHPSSA-N
XLogP1.95
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(R)-amino(oxan-4-yl)methyl]phenol
CID 131289814
(R)-(3,5-dichlorophenyl)-(oxan-4-yl)methanamine
CID 131424758
[3,5-bis(trifluoromethyl)phenyl]-(oxan-4-yl)methanamine
CID 118086233
4-[(R)-amino(oxan-4-yl)methyl]-2-bromophenol
CID 131552717
5-[(R)-amino(oxan-4-yl)methyl]-3-nitrobenzene-1,2-diol
CID 171246405
(S)-(3-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239392
4-[(R)-amino(oxan-4-yl)methyl]-2-chloro-6-methoxyphenol
CID 171251488
3-[(S)-amino(cyclobutyl)methyl]phenol;hydrochloride
CID 171218060
3-[(R)-amino(cyclobutyl)methyl]-5-methylphenol
CID 131036736
(R)-naphthalen-2-yl(oxan-4-yl)methanamine;hydrochloride
CID 171246772
(S)-(3-chloro-5-fluorophenyl)-(oxan-4-yl)methanamine
CID 131582090
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777

Frequently Asked Questions

What is the IUPAC name of 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride (CID 171246230) is 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride is Cl.N[C@@H](c1cc(O)cc(O)c1)C1CCOCC1.
What is the InChIKey of 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride?
The InChIKey is TXJGOEVDRKRLSL-UTONKHPSSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c13-12(8-1-3-16-4-2-8)9-5-10(14)7-11(15)6-9;/h5-8,12,14-15H,1-4,13H2;1H/t12-;/m1./s1.
What are the key properties of 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride?
5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 1.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-amino(oxan-4-yl)methyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171246230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).