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

C14H17ClFN3 — CID 107976854

IUPACN-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cn(C)cn1)c1ccc(Cl)cc1F
InChIInChI=1S/C14H17ClFN3/c1-3-6-17-14(13-8-19(2)9-18-13)11-5-4-10(15)7-12(11)16/h4-5,7-9,14,17H,3,6H2,1-2H3
InChIKeyUOTPCSDESMVQKY-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.30
Rot. Bonds5

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

N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine (PubChem CID 107976854) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
PubChem CID107976854
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cn(C)cn1)c1ccc(Cl)cc1F
InChIInChI=1S/C14H17ClFN3/c1-3-6-17-14(13-8-19(2)9-18-13)11-5-4-10(15)7-12(11)16/h4-5,7-9,14,17H,3,6H2,1-2H3
InChIKeyUOTPCSDESMVQKY-UHFFFAOYSA-N
XLogP3.30
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 ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-methylimidazol-4-yl)-(2,3,4-trifluorophenyl)methyl]ethanamine
CID 107975197
N-[(3-bromo-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977964
N-[(4-chloro-2-fluorophenyl)-(5-chloro-2-methylphenyl)methyl]propan-1-amine
CID 105022481
N-[(2-chloro-5-fluorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107977844
N-[(5-chloro-2-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103131480
N-[(3-fluoro-5-methylphenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107976585
N-[(4-chloro-2-fluorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494667
N-[(4-chloro-2-fluorophenyl)-(2,6-dimethyl-3-pyridinyl)methyl]propan-1-amine
CID 105173619
N-[(3-chlorothiophen-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107978081
N-[(4-chloro-2-fluorophenyl)-(3-chloro-4-pyridinyl)methyl]propan-1-amine
CID 105173716
N-[(7-chloro-1-benzofuran-2-yl)-(1-methylimidazol-4-yl)methyl]propan-1-amine
CID 107977704
N-[(4-chlorophenyl)-(1-methylimidazol-4-yl)methyl]ethanamine
CID 107973322

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine (CID 107976854) is N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine is CCCNC(c1cn(C)cn1)c1ccc(Cl)cc1F.
What is the InChIKey of N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
The InChIKey is UOTPCSDESMVQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-3-6-17-14(13-8-19(2)9-18-13)11-5-4-10(15)7-12(11)16/h4-5,7-9,14,17H,3,6H2,1-2H3.
What are the key properties of N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine?
N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine has a molecular weight of 281.76 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-fluorophenyl)-(1-methylimidazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 107976854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).