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

C33H53NO — CID 173050428

IUPAC2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate
SMILESCC1C2CC3CC(C2)CC1(N(C12CC4CC(CC(C4)C1C)C2)C12CC4CC(CC(C4)C1C)C2)C3.O
InChIInChI=1S/C33H51N.H2O/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;1H2
InChIKeyIKENZHMXILSUAO-UHFFFAOYSA-N
MW479.79 g/mol
LogP7.11
Rot. Bonds3

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

2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate (PubChem CID 173050428) has the molecular formula C33H53NO and a molecular weight of 479.79 g/mol. Its IUPAC name is 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate.

Molecular Properties

Compound Name2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate
PubChem CID173050428
Molecular FormulaC33H53NO
Molecular Weight479.79 g/mol
Exact Mass479.41
IUPAC Name2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate
SMILESCC1C2CC3CC(C2)CC1(N(C12CC4CC(CC(C4)C1C)C2)C12CC4CC(CC(C4)C1C)C2)C3.O
InChIInChI=1S/C33H51N.H2O/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;1H2
InChIKeyIKENZHMXILSUAO-UHFFFAOYSA-N
XLogP7.11
TPSA34.74 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.79
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate?
The IUPAC name of 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate (CID 173050428) is 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate.
What is the SMILES notation for 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate?
The canonical SMILES for 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate is CC1C2CC3CC(C2)CC1(N(C12CC4CC(CC(C4)C1C)C2)C12CC4CC(CC(C4)C1C)C2)C3.O.
What is the InChIKey of 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate?
The InChIKey is IKENZHMXILSUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N.H2O/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;1H2.
What are the key properties of 2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate?
2-methyl-N,N-bis(2-methyl-1-adamantyl)adamantan-1-amine;hydrate has a molecular weight of 479.79 g/mol, XLogP of 7.11, 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;hydrate is sourced from PubChem (CID 173050428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).