(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol

C16H22ClNO3 — CID 167913171

IUPAC(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol
SMILESCOc1ccc(Cl)c2c1CCCC2N[C@@H]1COCC[C@H]1O
InChIInChI=1S/C16H22ClNO3/c1-20-15-6-5-11(17)16-10(15)3-2-4-12(16)18-13-9-21-8-7-14(13)19/h5-6,12-14,18-19H,2-4,7-9H2,1H3/t12?,13-,14-/m1/s1
InChIKeyKPSIDYHTRVJAOJ-ILMHWDKJSA-N
MW311.81 g/mol
LogP2.47
Rot. Bonds3

About (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol

(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol (PubChem CID 167913171) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol.

Molecular Properties

Compound Name(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol
PubChem CID167913171
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol
SMILESCOc1ccc(Cl)c2c1CCCC2N[C@@H]1COCC[C@H]1O
InChIInChI=1S/C16H22ClNO3/c1-20-15-6-5-11(17)16-10(15)3-2-4-12(16)18-13-9-21-8-7-14(13)19/h5-6,12-14,18-19H,2-4,7-9H2,1H3/t12?,13-,14-/m1/s1
InChIKeyKPSIDYHTRVJAOJ-ILMHWDKJSA-N
XLogP2.47
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol?
The IUPAC name of (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol (CID 167913171) is (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol.
What is the SMILES notation for (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol?
The canonical SMILES for (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol is COc1ccc(Cl)c2c1CCCC2N[C@@H]1COCC[C@H]1O.
What is the InChIKey of (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol?
The InChIKey is KPSIDYHTRVJAOJ-ILMHWDKJSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-20-15-6-5-11(17)16-10(15)3-2-4-12(16)18-13-9-21-8-7-14(13)19/h5-6,12-14,18-19H,2-4,7-9H2,1H3/t12?,13-,14-/m1/s1.
What are the key properties of (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol?
(3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol has a molecular weight of 311.81 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(8-chloro-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]oxan-4-ol is sourced from PubChem (CID 167913171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).