N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine

C15H27N3O2 — CID 159822449

IUPACN-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine
SMILESCOCCc1nccn1CCCCNC1CCOCC1
InChIInChI=1S/C15H27N3O2/c1-19-11-6-15-17-8-10-18(15)9-3-2-7-16-14-4-12-20-13-5-14/h8,10,14,16H,2-7,9,11-13H2,1H3
InChIKeyNMKKLBJWXNLACB-UHFFFAOYSA-N
MW281.40 g/mol
LogP1.62
Rot. Bonds9

About N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine

N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine (PubChem CID 159822449) has the molecular formula C15H27N3O2 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine.

Molecular Properties

Compound NameN-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine
PubChem CID159822449
Molecular FormulaC15H27N3O2
Molecular Weight281.40 g/mol
Exact Mass281.21
IUPAC NameN-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine
SMILESCOCCc1nccn1CCCCNC1CCOCC1
InChIInChI=1S/C15H27N3O2/c1-19-11-6-15-17-8-10-18(15)9-3-2-7-16-14-4-12-20-13-5-14/h8,10,14,16H,2-7,9,11-13H2,1H3
InChIKeyNMKKLBJWXNLACB-UHFFFAOYSA-N
XLogP1.62
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine?
The IUPAC name of N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine (CID 159822449) is N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine.
What is the SMILES notation for N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine?
The canonical SMILES for N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine is COCCc1nccn1CCCCNC1CCOCC1.
What is the InChIKey of N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine?
The InChIKey is NMKKLBJWXNLACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O2/c1-19-11-6-15-17-8-10-18(15)9-3-2-7-16-14-4-12-20-13-5-14/h8,10,14,16H,2-7,9,11-13H2,1H3.
What are the key properties of N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine?
N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine has a molecular weight of 281.40 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2-methoxyethyl)imidazol-1-yl]butyl]oxan-4-amine is sourced from PubChem (CID 159822449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).