N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine

C14H17ClFN3 — CID 103038794

IUPACN-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3/c1-2-5-17-9-14-18-6-7-19(14)10-11-3-4-13(16)12(15)8-11/h3-4,6-8,17H,2,5,9-10H2,1H3
InChIKeyLWDTUKSVXKZLFM-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.22
Rot. Bonds6

About N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine

N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine (PubChem CID 103038794) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
PubChem CID103038794
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H17ClFN3/c1-2-5-17-9-14-18-6-7-19(14)10-11-3-4-13(16)12(15)8-11/h3-4,6-8,17H,2,5,9-10H2,1H3
InChIKeyLWDTUKSVXKZLFM-UHFFFAOYSA-N
XLogP3.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.22
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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Related Compounds

[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methanol
CID 103038769
N-[[1-[(2,6-dichlorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048807
1-[1-[(3,4-dichlorophenyl)methyl]imidazol-2-yl]-N-methylmethanamine
CID 42656322
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine
CID 62538462
N-[(3-chloro-4-fluorophenyl)methyl]-2-(1-methylimidazol-2-yl)ethanamine
CID 81146312
2-(4-chlorophenyl)-N-[(1-ethylimidazol-2-yl)methyl]ethanamine
CID 55064912
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
N-[[1-[(5-chlorothiophen-2-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62222165
N-[[1-[(1-ethylpyrazol-4-yl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62222161
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 115981067
N-[(3-chloro-4-fluorophenyl)methyl]-1-ethylimidazol-2-amine
CID 62539605

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine (CID 103038794) is N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine is CCCNCc1nccn1Cc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is LWDTUKSVXKZLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-2-5-17-9-14-18-6-7-19(14)10-11-3-4-13(16)12(15)8-11/h3-4,6-8,17H,2,5,9-10H2,1H3.
What are the key properties of N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 281.76 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 103038794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).