N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine

C15H21FN4 — CID 114689873

IUPACN-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cnnn2CCC)c(F)c1
InChIInChI=1S/C15H21FN4/c1-3-7-17-10-12-5-6-13(14(16)9-12)15-11-18-19-20(15)8-4-2/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeySUIYOUDAICFZME-UHFFFAOYSA-N
MW276.36 g/mol
LogP2.99
Rot. Bonds7

About N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine

N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 114689873) has the molecular formula C15H21FN4 and a molecular weight of 276.36 g/mol. Its IUPAC name is N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
PubChem CID114689873
Molecular FormulaC15H21FN4
Molecular Weight276.36 g/mol
Exact Mass276.18
IUPAC NameN-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2cnnn2CCC)c(F)c1
InChIInChI=1S/C15H21FN4/c1-3-7-17-10-12-5-6-13(14(16)9-12)15-11-18-19-20(15)8-4-2/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3
InChIKeySUIYOUDAICFZME-UHFFFAOYSA-N
XLogP2.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]-N-methylmethanamine
CID 114689850
N-[[3-methyl-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114689849
N-[[3-fluoro-4-(2-methylpyrazol-3-yl)phenyl]methyl]propan-1-amine
CID 81447351
N-[[4-methyl-3-(3-propyltriazol-4-yl)phenyl]methyl]propan-2-amine
CID 105409562
N-[[4-(1-ethylpyrazol-4-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 81448151
N-[(3-fluoro-4-imidazo[1,2-a]pyridin-5-ylphenyl)methyl]propan-1-amine
CID 102626421
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-[[5-fluoro-2-(3-methyltriazol-4-yl)phenyl]methyl]propan-1-amine
CID 114078609
N-[[4-(cyclopenten-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 112749809
N-[[2-fluoro-5-(3-propyltriazol-4-yl)phenyl]methyl]ethanamine
CID 114689894
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[[4-methyl-3-(5-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine
CID 105410082

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine (CID 114689873) is N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2cnnn2CCC)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is SUIYOUDAICFZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4/c1-3-7-17-10-12-5-6-13(14(16)9-12)15-11-18-19-20(15)8-4-2/h5-6,9,11,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine?
N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 276.36 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(3-propyltriazol-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114689873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).