1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine

C17H29N — CID 79189871

IUPAC1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N/c1-4-5-18-16(12(2)3)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16,18H,2,4-11H2,1,3H3
InChIKeyPQJKSJXZTLKXRO-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.15
Rot. Bonds5

About 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine

1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 79189871) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID79189871
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N/c1-4-5-18-16(12(2)3)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16,18H,2,4-11H2,1,3H3
InChIKeyPQJKSJXZTLKXRO-UHFFFAOYSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine (CID 79189871) is 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine is C=C(C)C(NCCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is PQJKSJXZTLKXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-4-5-18-16(12(2)3)17-9-13-6-14(10-17)8-15(7-13)11-17/h13-16,18H,2,4-11H2,1,3H3.
What are the key properties of 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine?
1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 79189871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).