N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine

C13H14ClF2N3 — CID 62615069

IUPACN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine
SMILESCn1c(Cl)cnc1CNCCc1cc(F)cc(F)c1
InChIInChI=1S/C13H14ClF2N3/c1-19-12(14)7-18-13(19)8-17-3-2-9-4-10(15)6-11(16)5-9/h4-7,17H,2-3,8H2,1H3
InChIKeyCCLSBQMMSKOBKR-UHFFFAOYSA-N
MW285.73 g/mol
LogP2.68
Rot. Bonds5

About N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine

N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine (PubChem CID 62615069) has the molecular formula C13H14ClF2N3 and a molecular weight of 285.73 g/mol. Its IUPAC name is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine
PubChem CID62615069
Molecular FormulaC13H14ClF2N3
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC NameN-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine
SMILESCn1c(Cl)cnc1CNCCc1cc(F)cc(F)c1
InChIInChI=1S/C13H14ClF2N3/c1-19-12(14)7-18-13(19)8-17-3-2-9-4-10(15)6-11(16)5-9/h4-7,17H,2-3,8H2,1H3
InChIKeyCCLSBQMMSKOBKR-UHFFFAOYSA-N
XLogP2.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,5-difluorophenyl)ethanamine?
The IUPAC name of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine (CID 62615069) is N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine.
What is the SMILES notation for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine?
The canonical SMILES for N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine is Cn1c(Cl)cnc1CNCCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine?
The InChIKey is CCLSBQMMSKOBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N3/c1-19-12(14)7-18-13(19)8-17-3-2-9-4-10(15)6-11(16)5-9/h4-7,17H,2-3,8H2,1H3.
What are the key properties of N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine?
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(3,5-difluorophenyl)ethanamine has a molecular weight of 285.73 g/mol, XLogP of 2.68, 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]-2-(3,5-difluorophenyl)ethanamine is sourced from PubChem (CID 62615069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).