2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine

C20H29N — CID 79987752

IUPAC2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine
SMILESCC12CC3CC(C)(C1)CC(CC(N)c1ccccc1)(C3)C2
InChIInChI=1S/C20H29N/c1-18-8-15-9-19(2,12-18)14-20(10-15,13-18)11-17(21)16-6-4-3-5-7-16/h3-7,15,17H,8-14,21H2,1-2H3
InChIKeyNNMIATPIGAAASV-UHFFFAOYSA-N
MW283.46 g/mol
LogP5.07
Rot. Bonds3

About 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine

2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine (PubChem CID 79987752) has the molecular formula C20H29N and a molecular weight of 283.46 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine
PubChem CID79987752
Molecular FormulaC20H29N
Molecular Weight283.46 g/mol
Exact Mass283.23
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine
SMILESCC12CC3CC(C)(C1)CC(CC(N)c1ccccc1)(C3)C2
InChIInChI=1S/C20H29N/c1-18-8-15-9-19(2,12-18)14-20(10-15,13-18)11-17(21)16-6-4-3-5-7-16/h3-7,15,17H,8-14,21H2,1-2H3
InChIKeyNNMIATPIGAAASV-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.46
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine (CID 79987752) is 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine is CC12CC3CC(C)(C1)CC(CC(N)c1ccccc1)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine?
The InChIKey is NNMIATPIGAAASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N/c1-18-8-15-9-19(2,12-18)14-20(10-15,13-18)11-17(21)16-6-4-3-5-7-16/h3-7,15,17H,8-14,21H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine?
2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine has a molecular weight of 283.46 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine is sourced from PubChem (CID 79987752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).