4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine

C18H34N2O — CID 103387014

IUPAC4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine
SMILESCOCC(CCCN)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H34N2O/c1-13(20-17(12-21-2)4-3-5-19)18-9-14-6-15(10-18)8-16(7-14)11-18/h13-17,20H,3-12,19H2,1-2H3
InChIKeyCBJVXTKNNWMESH-UHFFFAOYSA-N
MW294.48 g/mol
LogP2.93
Rot. Bonds8

About 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine

4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine (PubChem CID 103387014) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine
PubChem CID103387014
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC Name4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine
SMILESCOCC(CCCN)NC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H34N2O/c1-13(20-17(12-21-2)4-3-5-19)18-9-14-6-15(10-18)8-16(7-14)11-18/h13-17,20H,3-12,19H2,1-2H3
InChIKeyCBJVXTKNNWMESH-UHFFFAOYSA-N
XLogP2.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine?
The IUPAC name of 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine (CID 103387014) is 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine.
What is the SMILES notation for 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine?
The canonical SMILES for 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine is COCC(CCCN)NC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine?
The InChIKey is CBJVXTKNNWMESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O/c1-13(20-17(12-21-2)4-3-5-19)18-9-14-6-15(10-18)8-16(7-14)11-18/h13-17,20H,3-12,19H2,1-2H3.
What are the key properties of 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine?
4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine has a molecular weight of 294.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-(1-adamantyl)ethyl]-5-methoxypentane-1,4-diamine is sourced from PubChem (CID 103387014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).