2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine

C14H24N4 — CID 62748782

IUPAC2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
SMILESCc1nccc(CNCCN2CCCCCC2)n1
InChIInChI=1S/C14H24N4/c1-13-16-7-6-14(17-13)12-15-8-11-18-9-4-2-3-5-10-18/h6-7,15H,2-5,8-12H2,1H3
InChIKeyPKXXXOBTHGQDAM-UHFFFAOYSA-N
MW248.37 g/mol
LogP1.75
Rot. Bonds5

About 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine

2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine (PubChem CID 62748782) has the molecular formula C14H24N4 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
PubChem CID62748782
Molecular FormulaC14H24N4
Molecular Weight248.37 g/mol
Exact Mass248.20
IUPAC Name2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
SMILESCc1nccc(CNCCN2CCCCCC2)n1
InChIInChI=1S/C14H24N4/c1-13-16-7-6-14(17-13)12-15-8-11-18-9-4-2-3-5-10-18/h6-7,15H,2-5,8-12H2,1H3
InChIKeyPKXXXOBTHGQDAM-UHFFFAOYSA-N
XLogP1.75
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine (CID 62748782) is 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine is Cc1nccc(CNCCN2CCCCCC2)n1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The InChIKey is PKXXXOBTHGQDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4/c1-13-16-7-6-14(17-13)12-15-8-11-18-9-4-2-3-5-10-18/h6-7,15H,2-5,8-12H2,1H3.
What are the key properties of 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine has a molecular weight of 248.37 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine is sourced from PubChem (CID 62748782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).