1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine

C33H51N — CID 67050380

IUPAC1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine
SMILESCC12CC3CC(CC(C3)C1N(C1C3CC4CC(C3)CC1(C)C4)C1C3CC4CC(C3)CC1(C)C4)C2
InChIInChI=1S/C33H51N/c1-31-13-19-4-20(14-31)8-25(7-19)28(31)34(29-26-9-21-5-22(10-26)16-32(29,2)15-21)30-27-11-23-6-24(12-27)18-33(30,3)17-23/h19-30H,4-18H2,1-3H3
InChIKeyUOKKDEBBMKGMTG-UHFFFAOYSA-N
MW461.78 g/mol
LogP7.93
Rot. Bonds3

About 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine

1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine (PubChem CID 67050380) has the molecular formula C33H51N and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine.

Molecular Properties

Compound Name1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine
PubChem CID67050380
Molecular FormulaC33H51N
Molecular Weight461.78 g/mol
Exact Mass461.40
IUPAC Name1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine
SMILESCC12CC3CC(CC(C3)C1N(C1C3CC4CC(C3)CC1(C)C4)C1C3CC4CC(C3)CC1(C)C4)C2
InChIInChI=1S/C33H51N/c1-31-13-19-4-20(14-31)8-25(7-19)28(31)34(29-26-9-21-5-22(10-26)16-32(29,2)15-21)30-27-11-23-6-24(12-27)18-33(30,3)17-23/h19-30H,4-18H2,1-3H3
InChIKeyUOKKDEBBMKGMTG-UHFFFAOYSA-N
XLogP7.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.78
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine?
The IUPAC name of 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine (CID 67050380) is 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine.
What is the SMILES notation for 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine?
The canonical SMILES for 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine is CC12CC3CC(CC(C3)C1N(C1C3CC4CC(C3)CC1(C)C4)C1C3CC4CC(C3)CC1(C)C4)C2.
What is the InChIKey of 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine?
The InChIKey is UOKKDEBBMKGMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N/c1-31-13-19-4-20(14-31)8-25(7-19)28(31)34(29-26-9-21-5-22(10-26)16-32(29,2)15-21)30-27-11-23-6-24(12-27)18-33(30,3)17-23/h19-30H,4-18H2,1-3H3.
What are the key properties of 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine?
1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine has a molecular weight of 461.78 g/mol, XLogP of 7.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N,N-bis(1-methyl-2-adamantyl)adamantan-2-amine is sourced from PubChem (CID 67050380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).