N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine

C16H29NO2S — CID 115848150

IUPACN-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C16H29NO2S/c1-15-7-12-6-13(8-15)10-16(9-12,11-15)14(17-2)4-5-20(3,18)19/h12-14,17H,4-11H2,1-3H3
InChIKeyVODPHCBDPMUBBH-UHFFFAOYSA-N
MW299.48 g/mol
LogP2.62
Rot. Bonds5

About N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine

N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine (PubChem CID 115848150) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine
PubChem CID115848150
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC NameN-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine
SMILESCNC(CCS(C)(=O)=O)C12CC3CC(CC(C)(C3)C1)C2
InChIInChI=1S/C16H29NO2S/c1-15-7-12-6-13(8-15)10-16(9-12,11-15)14(17-2)4-5-20(3,18)19/h12-14,17H,4-11H2,1-3H3
InChIKeyVODPHCBDPMUBBH-UHFFFAOYSA-N
XLogP2.62
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine?
The IUPAC name of N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine (CID 115848150) is N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine?
The canonical SMILES for N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine is CNC(CCS(C)(=O)=O)C12CC3CC(CC(C)(C3)C1)C2.
What is the InChIKey of N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine?
The InChIKey is VODPHCBDPMUBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-15-7-12-6-13(8-15)10-16(9-12,11-15)14(17-2)4-5-20(3,18)19/h12-14,17H,4-11H2,1-3H3.
What are the key properties of N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine?
N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine has a molecular weight of 299.48 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methyl-1-adamantyl)-3-methylsulfonylpropan-1-amine is sourced from PubChem (CID 115848150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).