4-(1-adamantyl)heptan-4-amine

C17H31N — CID 90318428

IUPAC4-(1-adamantyl)heptan-4-amine
SMILESCCCC(N)(CCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31N/c1-3-5-17(18,6-4-2)16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,3-12,18H2,1-2H3
InChIKeyROLWKHJQBQPKEG-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.50
Rot. Bonds5

About 4-(1-adamantyl)heptan-4-amine

4-(1-adamantyl)heptan-4-amine (PubChem CID 90318428) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 4-(1-adamantyl)heptan-4-amine.

Molecular Properties

Compound Name4-(1-adamantyl)heptan-4-amine
PubChem CID90318428
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name4-(1-adamantyl)heptan-4-amine
SMILESCCCC(N)(CCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31N/c1-3-5-17(18,6-4-2)16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,3-12,18H2,1-2H3
InChIKeyROLWKHJQBQPKEG-UHFFFAOYSA-N
XLogP4.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)heptan-4-amine?
The IUPAC name of 4-(1-adamantyl)heptan-4-amine (CID 90318428) is 4-(1-adamantyl)heptan-4-amine.
What is the SMILES notation for 4-(1-adamantyl)heptan-4-amine?
The canonical SMILES for 4-(1-adamantyl)heptan-4-amine is CCCC(N)(CCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)heptan-4-amine?
The InChIKey is ROLWKHJQBQPKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-3-5-17(18,6-4-2)16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15H,3-12,18H2,1-2H3.
What are the key properties of 4-(1-adamantyl)heptan-4-amine?
4-(1-adamantyl)heptan-4-amine has a molecular weight of 249.44 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)heptan-4-amine is sourced from PubChem (CID 90318428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).