(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol

C17H22ClNO — CID 98296417

IUPAC(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol
SMILESOC12C[C@@H]3C[C@@H](C1)CC(NCc1ccccc1Cl)(C3)C2
InChIInChI=1S/C17H22ClNO/c18-15-4-2-1-3-14(15)10-19-16-6-12-5-13(7-16)9-17(20,8-12)11-16/h1-4,12-13,19-20H,5-11H2/t12-,13-,16?,17?/m1/s1
InChIKeyCYZNIZROQNXYQL-QJRTVWDNSA-N
MW291.82 g/mol
LogP3.51
Rot. Bonds3

About (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol

(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol (PubChem CID 98296417) has the molecular formula C17H22ClNO and a molecular weight of 291.82 g/mol. Its IUPAC name is (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol.

Molecular Properties

Compound Name(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol
PubChem CID98296417
Molecular FormulaC17H22ClNO
Molecular Weight291.82 g/mol
Exact Mass291.14
IUPAC Name(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol
SMILESOC12C[C@@H]3C[C@@H](C1)CC(NCc1ccccc1Cl)(C3)C2
InChIInChI=1S/C17H22ClNO/c18-15-4-2-1-3-14(15)10-19-16-6-12-5-13(7-16)9-17(20,8-12)11-16/h1-4,12-13,19-20H,5-11H2/t12-,13-,16?,17?/m1/s1
InChIKeyCYZNIZROQNXYQL-QJRTVWDNSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.82
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol?
The IUPAC name of (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol (CID 98296417) is (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol.
What is the SMILES notation for (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol?
The canonical SMILES for (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol is OC12C[C@@H]3C[C@@H](C1)CC(NCc1ccccc1Cl)(C3)C2.
What is the InChIKey of (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol?
The InChIKey is CYZNIZROQNXYQL-QJRTVWDNSA-N. The full InChI is InChI=1S/C17H22ClNO/c18-15-4-2-1-3-14(15)10-19-16-6-12-5-13(7-16)9-17(20,8-12)11-16/h1-4,12-13,19-20H,5-11H2/t12-,13-,16?,17?/m1/s1.
What are the key properties of (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol?
(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol has a molecular weight of 291.82 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol is sourced from PubChem (CID 98296417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).