N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine

C9H16ClN3O — CID 43591015

IUPACN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine
SMILESCCOCCNCc1ncc(Cl)n1C
InChIInChI=1S/C9H16ClN3O/c1-3-14-5-4-11-7-9-12-6-8(10)13(9)2/h6,11H,3-5,7H2,1-2H3
InChIKeyBMDBKMJEZXGUCW-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.20
Rot. Bonds6

About N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine (PubChem CID 43591015) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine
PubChem CID43591015
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine
SMILESCCOCCNCc1ncc(Cl)n1C
InChIInChI=1S/C9H16ClN3O/c1-3-14-5-4-11-7-9-12-6-8(10)13(9)2/h6,11H,3-5,7H2,1-2H3
InChIKeyBMDBKMJEZXGUCW-UHFFFAOYSA-N
XLogP1.20
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.20
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 N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine?
The IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine (CID 43591015) is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine.
What is the SMILES notation for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine?
The canonical SMILES for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine is CCOCCNCc1ncc(Cl)n1C.
What is the InChIKey of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine?
The InChIKey is BMDBKMJEZXGUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-3-14-5-4-11-7-9-12-6-8(10)13(9)2/h6,11H,3-5,7H2,1-2H3.
What are the key properties of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine?
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine has a molecular weight of 217.70 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine is sourced from PubChem (CID 43591015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).