(2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol

C21H25IN2O — CID 10575440

IUPAC(2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccc(I)cc3)CC1)C2
InChIInChI=1S/C21H25IN2O/c22-17-6-4-14(5-7-17)15-8-10-24(11-9-15)20-12-16-2-1-3-19(23)18(16)13-21(20)25/h1-7,15,20-21,25H,8-13,23H2/t20-,21-/m1/s1
InChIKeyKVUWKIGZGXPSCX-NHCUHLMSSA-N
MW448.35 g/mol
LogP3.58
Rot. Bonds2

About (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol

(2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol (PubChem CID 10575440) has the molecular formula C21H25IN2O and a molecular weight of 448.35 g/mol. Its IUPAC name is (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
PubChem CID10575440
Molecular FormulaC21H25IN2O
Molecular Weight448.35 g/mol
Exact Mass448.10
IUPAC Name(2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol
SMILESNc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccc(I)cc3)CC1)C2
InChIInChI=1S/C21H25IN2O/c22-17-6-4-14(5-7-17)15-8-10-24(11-9-15)20-12-16-2-1-3-19(23)18(16)13-21(20)25/h1-7,15,20-21,25H,8-13,23H2/t20-,21-/m1/s1
InChIKeyKVUWKIGZGXPSCX-NHCUHLMSSA-N
XLogP3.58
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The IUPAC name of (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol (CID 10575440) is (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol.
What is the SMILES notation for (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The canonical SMILES for (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol is Nc1cccc2c1C[C@@H](O)[C@H](N1CCC(c3ccc(I)cc3)CC1)C2.
What is the InChIKey of (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
The InChIKey is KVUWKIGZGXPSCX-NHCUHLMSSA-N. The full InChI is InChI=1S/C21H25IN2O/c22-17-6-4-14(5-7-17)15-8-10-24(11-9-15)20-12-16-2-1-3-19(23)18(16)13-21(20)25/h1-7,15,20-21,25H,8-13,23H2/t20-,21-/m1/s1.
What are the key properties of (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol?
(2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol has a molecular weight of 448.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-8-amino-3-[4-(4-iodophenyl)piperidin-1-yl]-1,2,3,4-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 10575440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).