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

C33H51N — CID 18761139

IUPAC2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine
SMILESCC1C2CC3CC(C2)CC1(N(C12CC4CC(CC(C4)C1C)C2)C12CC4CC(CC(C4)C1C)C2)C3
InChIInChI=1S/C33H51N/c1-19-28-7-22-4-23(8-28)14-31(19,13-22)34(32-15-24-5-25(16-32)10-29(9-24)20(32)2)33-17-26-6-27(18-33)12-30(11-26)21(33)3/h19-30H,4-18H2,1-3H3
InChIKeyFUPNLMDLUWHPQG-UHFFFAOYSA-N
MW461.78 g/mol
LogP7.93
Rot. Bonds3

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

2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine (PubChem CID 18761139) has the molecular formula C33H51N and a molecular weight of 461.78 g/mol. Its IUPAC name is 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine.

Molecular Properties

Compound Name2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine
PubChem CID18761139
Molecular FormulaC33H51N
Molecular Weight461.78 g/mol
Exact Mass461.40
IUPAC Name2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine
SMILESCC1C2CC3CC(C2)CC1(N(C12CC4CC(CC(C4)C1C)C2)C12CC4CC(CC(C4)C1C)C2)C3
InChIInChI=1S/C33H51N/c1-19-28-7-22-4-23(8-28)14-31(19,13-22)34(32-15-24-5-25(16-32)10-29(9-24)20(32)2)33-17-26-6-27(18-33)12-30(11-26)21(33)3/h19-30H,4-18H2,1-3H3
InChIKeyFUPNLMDLUWHPQG-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 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine?
The IUPAC name of 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine (CID 18761139) is 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine.
What is the SMILES notation for 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine?
The canonical SMILES for 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine is CC1C2CC3CC(C2)CC1(N(C12CC4CC(CC(C4)C1C)C2)C12CC4CC(CC(C4)C1C)C2)C3.
What is the InChIKey of 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine?
The InChIKey is FUPNLMDLUWHPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N/c1-19-28-7-22-4-23(8-28)14-31(19,13-22)34(32-15-24-5-25(16-32)10-29(9-24)20(32)2)33-17-26-6-27(18-33)12-30(11-26)21(33)3/h19-30H,4-18H2,1-3H3.
What are the key properties of 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine?
2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-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 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine is sourced from PubChem (CID 18761139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).