3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol

C17H21Cl2NO — CID 17216509

IUPAC3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1c(Cl)cccc1Cl)(C3)C2
InChIInChI=1S/C17H21Cl2NO/c18-14-2-1-3-15(19)13(14)9-20-16-5-11-4-12(6-16)8-17(21,7-11)10-16/h1-3,11-12,20-21H,4-10H2
InChIKeyKZTYRVMEQHWVQT-UHFFFAOYSA-N
MW326.27 g/mol
LogP4.17
Rot. Bonds3

About 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol

3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol (PubChem CID 17216509) has the molecular formula C17H21Cl2NO and a molecular weight of 326.27 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol
PubChem CID17216509
Molecular FormulaC17H21Cl2NO
Molecular Weight326.27 g/mol
Exact Mass325.10
IUPAC Name3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol
SMILESOC12CC3CC(C1)CC(NCc1c(Cl)cccc1Cl)(C3)C2
InChIInChI=1S/C17H21Cl2NO/c18-14-2-1-3-15(19)13(14)9-20-16-5-11-4-12(6-16)8-17(21,7-11)10-16/h1-3,11-12,20-21H,4-10H2
InChIKeyKZTYRVMEQHWVQT-UHFFFAOYSA-N
XLogP4.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol?
The IUPAC name of 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol (CID 17216509) is 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol is OC12CC3CC(C1)CC(NCc1c(Cl)cccc1Cl)(C3)C2.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol?
The InChIKey is KZTYRVMEQHWVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2NO/c18-14-2-1-3-15(19)13(14)9-20-16-5-11-4-12(6-16)8-17(21,7-11)10-16/h1-3,11-12,20-21H,4-10H2.
What are the key properties of 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol?
3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol has a molecular weight of 326.27 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methylamino]adamantan-1-ol is sourced from PubChem (CID 17216509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).