3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline

C13H16FN3 — CID 79737831

IUPAC3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCn1ccnc1Cc1ccc(N)cc1F
InChIInChI=1S/C13H16FN3/c1-2-6-17-7-5-16-13(17)8-10-3-4-11(15)9-12(10)14/h3-5,7,9H,2,6,8,15H2,1H3
InChIKeySWKQEDSQGNNBBG-UHFFFAOYSA-N
MW233.29 g/mol
LogP2.61
Rot. Bonds4

About 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline

3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline (PubChem CID 79737831) has the molecular formula C13H16FN3 and a molecular weight of 233.29 g/mol. Its IUPAC name is 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline
PubChem CID79737831
Molecular FormulaC13H16FN3
Molecular Weight233.29 g/mol
Exact Mass233.13
IUPAC Name3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline
SMILESCCCn1ccnc1Cc1ccc(N)cc1F
InChIInChI=1S/C13H16FN3/c1-2-6-17-7-5-16-13(17)8-10-3-4-11(15)9-12(10)14/h3-5,7,9H,2,6,8,15H2,1H3
InChIKeySWKQEDSQGNNBBG-UHFFFAOYSA-N
XLogP2.61
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-fluoro-4-[(1-propylimidazol-2-yl)methyl]phenyl]methanamine
CID 79737643
3-chloro-4-[(1-ethylimidazol-2-yl)methyl]aniline
CID 107615879
N-[[5-chloro-2-[(1-propylimidazol-2-yl)methyl]phenyl]methyl]propan-1-amine
CID 79739256
1-(2,4-difluorophenyl)-3-(1-propylimidazol-2-yl)propan-2-ol
CID 79751631
4-[(1-butylimidazol-2-yl)methyl]aniline
CID 70226116
1-(4-aminophenyl)-2-(1-propylimidazol-2-yl)ethanone
CID 22938877
N'-[(1-propylimidazol-2-yl)methyl]ethane-1,2-diamine
CID 62957721
3-methyl-5-[(1-propylimidazol-2-yl)methyl]pyridin-2-amine
CID 83170955
N-[1-(4-aminophenyl)-2-(1-propylimidazol-2-yl)ethylidene]hydroxylamine
CID 173179962
N-[[3-methyl-4-[(1-propylimidazol-2-yl)methyl]phenyl]methyl]cyclopropanamine
CID 79739257
[1-(2,4-difluorophenyl)-2-(1-propylimidazol-2-yl)ethyl]hydrazine
CID 105216699
3-[[2-[(2,3,4-trifluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558402

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline (CID 79737831) is 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline is CCCn1ccnc1Cc1ccc(N)cc1F.
What is the InChIKey of 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline?
The InChIKey is SWKQEDSQGNNBBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3/c1-2-6-17-7-5-16-13(17)8-10-3-4-11(15)9-12(10)14/h3-5,7,9H,2,6,8,15H2,1H3.
What are the key properties of 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline?
3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline has a molecular weight of 233.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(1-propylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 79737831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).