N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine

C17H29N3 — CID 80609922

IUPACN-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(C2CCCCCCC2)n1
InChIInChI=1S/C17H29N3/c1-3-11-18-13-16-12-14(2)19-17(20-16)15-9-7-5-4-6-8-10-15/h12,15,18H,3-11,13H2,1-2H3
InChIKeyFFRXHBHWYZZSQN-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.11
Rot. Bonds5

About N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine

N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine (PubChem CID 80609922) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine
PubChem CID80609922
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC NameN-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine
SMILESCCCNCc1cc(C)nc(C2CCCCCCC2)n1
InChIInChI=1S/C17H29N3/c1-3-11-18-13-16-12-14(2)19-17(20-16)15-9-7-5-4-6-8-10-15/h12,15,18H,3-11,13H2,1-2H3
InChIKeyFFRXHBHWYZZSQN-UHFFFAOYSA-N
XLogP4.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine (CID 80609922) is N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine is CCCNCc1cc(C)nc(C2CCCCCCC2)n1.
What is the InChIKey of N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine?
The InChIKey is FFRXHBHWYZZSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-3-11-18-13-16-12-14(2)19-17(20-16)15-9-7-5-4-6-8-10-15/h12,15,18H,3-11,13H2,1-2H3.
What are the key properties of N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine?
N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclooctyl-6-methylpyrimidin-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 80609922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).