N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine

C14H17ClFN3 — CID 106719617

IUPACN-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2cc(F)ccc2Cl)cn1
InChIInChI=1S/C14H17ClFN3/c1-10(2)17-6-13-8-19(9-18-13)7-11-5-12(16)3-4-14(11)15/h3-5,8-10,17H,6-7H2,1-2H3
InChIKeyRIOSSIJSARVARG-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.22
Rot. Bonds5

About N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine

N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine (PubChem CID 106719617) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
PubChem CID106719617
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(Cc2cc(F)ccc2Cl)cn1
InChIInChI=1S/C14H17ClFN3/c1-10(2)17-6-13-8-19(9-18-13)7-11-5-12(16)3-4-14(11)15/h3-5,8-10,17H,6-7H2,1-2H3
InChIKeyRIOSSIJSARVARG-UHFFFAOYSA-N
XLogP3.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

N-[2-[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]ethyl]propan-1-amine
CID 102619765
N-[[1-[(2-fluoro-4-methoxyphenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719299
N-[[1-[(2-chloro-4-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719409
N-[[1-[(2-methoxy-5-methylphenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719574
N-[[1-(2,2-difluoroethyl)imidazol-4-yl]methyl]propan-2-amine
CID 106719477
4-[[4-[(propan-2-ylamino)methyl]imidazol-1-yl]methyl]phenol
CID 106719587
N-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719343
1-[(2-chloro-4-fluorophenyl)methyl]-4-(chloromethyl)imidazole
CID 106720781
N-[[1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719431
N-[[1-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]imidazol-4-yl]methyl]propan-2-amine
CID 106719608
N-[[1-(pyridazin-3-ylmethyl)imidazol-4-yl]methyl]propan-2-amine
CID 114204577
[1-[(5-fluoro-2-methylphenyl)methyl]imidazol-4-yl]methanol
CID 106717550

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine (CID 106719617) is N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(Cc2cc(F)ccc2Cl)cn1.
What is the InChIKey of N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine?
The InChIKey is RIOSSIJSARVARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-10(2)17-6-13-8-19(9-18-13)7-11-5-12(16)3-4-14(11)15/h3-5,8-10,17H,6-7H2,1-2H3.
What are the key properties of N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine?
N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine has a molecular weight of 281.76 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-5-fluorophenyl)methyl]imidazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 106719617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).