N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine

C14H17ClFN3 — CID 105395429

IUPACN-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1Cl)c1cncn1C
InChIInChI=1S/C14H17ClFN3/c1-3-6-18-14(13-8-17-9-19(13)2)11-7-10(16)4-5-12(11)15/h4-5,7-9,14,18H,3,6H2,1-2H3
InChIKeyPSMYTYBJNARGMA-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.30
Rot. Bonds5

About N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine

N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine (PubChem CID 105395429) has the molecular formula C14H17ClFN3 and a molecular weight of 281.76 g/mol. Its IUPAC name is N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
PubChem CID105395429
Molecular FormulaC14H17ClFN3
Molecular Weight281.76 g/mol
Exact Mass281.11
IUPAC NameN-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(F)ccc1Cl)c1cncn1C
InChIInChI=1S/C14H17ClFN3/c1-3-6-18-14(13-8-17-9-19(13)2)11-7-10(16)4-5-12(11)15/h4-5,7-9,14,18H,3,6H2,1-2H3
InChIKeyPSMYTYBJNARGMA-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-[(2-chloro-5-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923966
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 105397398
N-[(3-methylimidazol-4-yl)-[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 82887724
N-[(2-chloro-5-fluorophenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 105394631
N-[(2-chloro-5-fluorophenyl)-(2,4-dichlorophenyl)methyl]propan-1-amine
CID 105397127
[(2,5-dichlorophenyl)-(3-methylimidazol-4-yl)methyl]hydrazine
CID 105264678
1-(5-fluoro-2-methoxyphenyl)-N-methyl-1-(3-methylimidazol-4-yl)methanamine
CID 82902455
N-[(2-chloro-5-fluorophenyl)-(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 105395051
N-[(3-bromo-2,6-difluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine
CID 106942976
N-[(3-bromo-4-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105395392
N-[(2-chloro-5-fluorophenyl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 105397260
N-[(4-bromo-2-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397412

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine (CID 105395429) is N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine is CCCNC(c1cc(F)ccc1Cl)c1cncn1C.
What is the InChIKey of N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
The InChIKey is PSMYTYBJNARGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3/c1-3-6-18-14(13-8-17-9-19(13)2)11-7-10(16)4-5-12(11)15/h4-5,7-9,14,18H,3,6H2,1-2H3.
What are the key properties of N-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine?
N-[(2-chloro-5-fluorophenyl)-(3-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-[(2-chloro-5-fluorophenyl)-(3-methylimidazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 105395429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).