1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine

C17H29N — CID 79987172

IUPAC1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine
SMILESC=C(C)C(NC)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H29N/c1-12(2)14(18-5)17-8-13-6-15(3,10-17)9-16(4,7-13)11-17/h13-14,18H,1,6-11H2,2-5H3
InChIKeyLSCURUPXPRSIQA-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.15
Rot. Bonds3

About 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine

1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine (PubChem CID 79987172) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine
PubChem CID79987172
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine
SMILESC=C(C)C(NC)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C17H29N/c1-12(2)14(18-5)17-8-13-6-15(3,10-17)9-16(4,7-13)11-17/h13-14,18H,1,6-11H2,2-5H3
InChIKeyLSCURUPXPRSIQA-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine (CID 79987172) is 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine is C=C(C)C(NC)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine?
The InChIKey is LSCURUPXPRSIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-12(2)14(18-5)17-8-13-6-15(3,10-17)9-16(4,7-13)11-17/h13-14,18H,1,6-11H2,2-5H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine?
1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-N,2-dimethylprop-2-en-1-amine is sourced from PubChem (CID 79987172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).