4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline

C17H18FN3 — CID 60785014

IUPAC4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(Cc2ccc(N)cc2)nc2cc(F)ccc21
InChIInChI=1S/C17H18FN3/c1-2-9-21-16-8-5-13(18)11-15(16)20-17(21)10-12-3-6-14(19)7-4-12/h3-8,11H,2,9-10,19H2,1H3
InChIKeyGCIZDBUOJHVULQ-UHFFFAOYSA-N
MW283.35 g/mol
LogP3.76
Rot. Bonds4

About 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline

4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline (PubChem CID 60785014) has the molecular formula C17H18FN3 and a molecular weight of 283.35 g/mol. Its IUPAC name is 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline
PubChem CID60785014
Molecular FormulaC17H18FN3
Molecular Weight283.35 g/mol
Exact Mass283.15
IUPAC Name4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline
SMILESCCCn1c(Cc2ccc(N)cc2)nc2cc(F)ccc21
InChIInChI=1S/C17H18FN3/c1-2-9-21-16-8-5-13(18)11-15(16)20-17(21)10-12-3-6-14(19)7-4-12/h3-8,11H,2,9-10,19H2,1H3
InChIKeyGCIZDBUOJHVULQ-UHFFFAOYSA-N
XLogP3.76
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(5-methyl-1-propylbenzimidazol-2-yl)methyl]aniline
CID 60784514
2-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]phenol
CID 80723234
4-[(1-cyclopropyl-5-fluorobenzimidazol-2-yl)methyl]aniline
CID 60785645
4-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline
CID 60784772
N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-2-methylpropan-2-amine
CID 63772507
5-(5-fluoro-1-propylbenzimidazol-2-yl)benzene-1,3-diamine
CID 107811482
N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]cyclopropanamine
CID 60835697
1,1,1-trifluoro-3-(5-fluoro-1-propylbenzimidazol-2-yl)propan-2-one
CID 79872999
2-[2-[(4-aminophenyl)methyl]-5-methoxybenzimidazol-1-yl]ethanol
CID 82334385
2-(5-fluoro-1-propylbenzimidazol-2-yl)-2-methylpropan-1-amine
CID 115427809
5-(5-fluoro-1-propylbenzimidazol-2-yl)-2-methylaniline
CID 60784700
5-(5-fluoro-1-propylbenzimidazol-2-yl)pyridin-2-amine
CID 63262376

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline (CID 60785014) is 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline is CCCn1c(Cc2ccc(N)cc2)nc2cc(F)ccc21.
What is the InChIKey of 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is GCIZDBUOJHVULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3/c1-2-9-21-16-8-5-13(18)11-15(16)20-17(21)10-12-3-6-14(19)7-4-12/h3-8,11H,2,9-10,19H2,1H3.
What are the key properties of 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline?
4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 283.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 60785014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).