[1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine

C13H24N4 — CID 66116859

IUPAC[1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine
SMILESCCN1CCCCC(CN)C1c1cncn1C
InChIInChI=1S/C13H24N4/c1-3-17-7-5-4-6-11(8-14)13(17)12-9-15-10-16(12)2/h9-11,13H,3-8,14H2,1-2H3
InChIKeyKQVWNFHWHNUJMW-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.54
Rot. Bonds3

About [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine

[1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine (PubChem CID 66116859) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine.

Molecular Properties

Compound Name[1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine
PubChem CID66116859
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name[1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine
SMILESCCN1CCCCC(CN)C1c1cncn1C
InChIInChI=1S/C13H24N4/c1-3-17-7-5-4-6-11(8-14)13(17)12-9-15-10-16(12)2/h9-11,13H,3-8,14H2,1-2H3
InChIKeyKQVWNFHWHNUJMW-UHFFFAOYSA-N
XLogP1.54
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine?
The IUPAC name of [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine (CID 66116859) is [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine.
What is the SMILES notation for [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine?
The canonical SMILES for [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine is CCN1CCCCC(CN)C1c1cncn1C.
What is the InChIKey of [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine?
The InChIKey is KQVWNFHWHNUJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-3-17-7-5-4-6-11(8-14)13(17)12-9-15-10-16(12)2/h9-11,13H,3-8,14H2,1-2H3.
What are the key properties of [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine?
[1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine has a molecular weight of 236.36 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-2-(3-methylimidazol-4-yl)azepan-3-yl]methanamine is sourced from PubChem (CID 66116859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).