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

C20H37N — CID 114981869

IUPAC1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine
SMILESCCCNC(CCC)CC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C20H37N/c1-5-7-17(21-8-6-2)12-20-11-16-9-18(3,14-20)13-19(4,10-16)15-20/h16-17,21H,5-15H2,1-4H3
InChIKeyQGLHPLZNNJLSRI-UHFFFAOYSA-N
MW291.52 g/mol
LogP5.54
Rot. Bonds7

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

1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine (PubChem CID 114981869) has the molecular formula C20H37N and a molecular weight of 291.52 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine
PubChem CID114981869
Molecular FormulaC20H37N
Molecular Weight291.52 g/mol
Exact Mass291.29
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine
SMILESCCCNC(CCC)CC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C20H37N/c1-5-7-17(21-8-6-2)12-20-11-16-9-18(3,14-20)13-19(4,10-16)15-20/h16-17,21H,5-15H2,1-4H3
InChIKeyQGLHPLZNNJLSRI-UHFFFAOYSA-N
XLogP5.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine (CID 114981869) is 1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine is CCCNC(CCC)CC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine?
The InChIKey is QGLHPLZNNJLSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N/c1-5-7-17(21-8-6-2)12-20-11-16-9-18(3,14-20)13-19(4,10-16)15-20/h16-17,21H,5-15H2,1-4H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine?
1-(3,5-dimethyl-1-adamantyl)-N-propylpentan-2-amine has a molecular weight of 291.52 g/mol, XLogP of 5.54, 7 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-propylpentan-2-amine is sourced from PubChem (CID 114981869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).