5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol

C23H43NO — CID 101471977

IUPAC5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol
SMILESCCCCC(O)(CCCC)[C@@H](NC1C2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C23H43NO/c1-5-7-9-23(25,10-8-6-2)22(16(3)4)24-21-19-12-17-11-18(14-19)15-20(21)13-17/h16-22,24-25H,5-15H2,1-4H3/t17?,18?,19?,20?,21?,22-/m0/s1
InChIKeyBSYQGWNJZQQVAI-KIIRVTSASA-N
MW349.60 g/mol
LogP5.54
Rot. Bonds10

About 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol

5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol (PubChem CID 101471977) has the molecular formula C23H43NO and a molecular weight of 349.60 g/mol. Its IUPAC name is 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol.

Molecular Properties

Compound Name5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol
PubChem CID101471977
Molecular FormulaC23H43NO
Molecular Weight349.60 g/mol
Exact Mass349.33
IUPAC Name5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol
SMILESCCCCC(O)(CCCC)[C@@H](NC1C2CC3CC(C2)CC1C3)C(C)C
InChIInChI=1S/C23H43NO/c1-5-7-9-23(25,10-8-6-2)22(16(3)4)24-21-19-12-17-11-18(14-19)15-20(21)13-17/h16-22,24-25H,5-15H2,1-4H3/t17?,18?,19?,20?,21?,22-/m0/s1
InChIKeyBSYQGWNJZQQVAI-KIIRVTSASA-N
XLogP5.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.60
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol?
The IUPAC name of 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol (CID 101471977) is 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol.
What is the SMILES notation for 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol?
The canonical SMILES for 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol is CCCCC(O)(CCCC)[C@@H](NC1C2CC3CC(C2)CC1C3)C(C)C.
What is the InChIKey of 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol?
The InChIKey is BSYQGWNJZQQVAI-KIIRVTSASA-N. The full InChI is InChI=1S/C23H43NO/c1-5-7-9-23(25,10-8-6-2)22(16(3)4)24-21-19-12-17-11-18(14-19)15-20(21)13-17/h16-22,24-25H,5-15H2,1-4H3/t17?,18?,19?,20?,21?,22-/m0/s1.
What are the key properties of 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol?
5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol has a molecular weight of 349.60 g/mol, XLogP of 5.54, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-(2-adamantylamino)-2-methylpropyl]nonan-5-ol is sourced from PubChem (CID 101471977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).