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

C9H16ClN3 — CID 43088016

IUPACN-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine
SMILESCCCCNCc1ncc(Cl)n1C
InChIInChI=1S/C9H16ClN3/c1-3-4-5-11-7-9-12-6-8(10)13(9)2/h6,11H,3-5,7H2,1-2H3
InChIKeyZNYYYLDLNZZLEB-UHFFFAOYSA-N
MW201.70 g/mol
LogP1.96
Rot. Bonds5

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

N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine (PubChem CID 43088016) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine
PubChem CID43088016
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine
SMILESCCCCNCc1ncc(Cl)n1C
InChIInChI=1S/C9H16ClN3/c1-3-4-5-11-7-9-12-6-8(10)13(9)2/h6,11H,3-5,7H2,1-2H3
InChIKeyZNYYYLDLNZZLEB-UHFFFAOYSA-N
XLogP1.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-chloro-1-methylimidazol-2-yl)methylamino]butanoic acid
CID 43473339
5-[(5-chloro-1-methylimidazol-2-yl)methylamino]pentan-2-ol
CID 106130407
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethoxyethanamine
CID 43591015
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-ethylbutan-1-amine
CID 115756655
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 60687993
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-(2-methylpiperidin-1-yl)propan-1-amine
CID 43217592
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 60981096
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332661
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine
CID 62615069
1-[(5-chloro-1-methylimidazol-2-yl)methylamino]-2-methylpentan-2-ol
CID 106292432
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515349
2-[(5-chloro-1-methylimidazol-2-yl)methylamino]-N-ethylacetamide
CID 43401730

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine?
The IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine (CID 43088016) is N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine is CCCCNCc1ncc(Cl)n1C.
What is the InChIKey of N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine?
The InChIKey is ZNYYYLDLNZZLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-3-4-5-11-7-9-12-6-8(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]butan-1-amine?
N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine has a molecular weight of 201.70 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1-methylimidazol-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 43088016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).