N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

C13H23ClN4 — CID 114515349

IUPACN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2ncc(Cl)n2C)CC1
InChIInChI=1S/C13H23ClN4/c1-17-7-4-11(5-8-17)3-6-15-10-13-16-9-12(14)18(13)2/h9,11,15H,3-8,10H2,1-2H3
InChIKeyPWVOUZQRILVLOK-UHFFFAOYSA-N
MW270.81 g/mol
LogP1.89
Rot. Bonds5

About N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (PubChem CID 114515349) has the molecular formula C13H23ClN4 and a molecular weight of 270.81 g/mol. Its IUPAC name is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
PubChem CID114515349
Molecular FormulaC13H23ClN4
Molecular Weight270.81 g/mol
Exact Mass270.16
IUPAC NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2ncc(Cl)n2C)CC1
InChIInChI=1S/C13H23ClN4/c1-17-7-4-11(5-8-17)3-6-15-10-13-16-9-12(14)18(13)2/h9,11,15H,3-8,10H2,1-2H3
InChIKeyPWVOUZQRILVLOK-UHFFFAOYSA-N
XLogP1.89
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.81
LogP ≤ 51.89
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-(1-methylpiperidin-4-yl)ethanamine?
The IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (CID 114515349) is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is CN1CCC(CCNCc2ncc(Cl)n2C)CC1.
What is the InChIKey of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The InChIKey is PWVOUZQRILVLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4/c1-17-7-4-11(5-8-17)3-6-15-10-13-16-9-12(14)18(13)2/h9,11,15H,3-8,10H2,1-2H3.
What are the key properties of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine has a molecular weight of 270.81 g/mol, XLogP of 1.89, 5 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-(1-methylpiperidin-4-yl)ethanamine is sourced from PubChem (CID 114515349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).