4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline

C16H16F2N4 — CID 82146344

IUPAC4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline
SMILESNCCCn1c(-c2ccc(N)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C16H16F2N4/c17-12-8-14-15(9-13(12)18)22(7-1-6-19)16(21-14)10-2-4-11(20)5-3-10/h2-5,8-9H,1,6-7,19-20H2
InChIKeySQUORPULJSIGRH-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.91
Rot. Bonds4

About 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline

4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline (PubChem CID 82146344) has the molecular formula C16H16F2N4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline.

Molecular Properties

Compound Name4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline
PubChem CID82146344
Molecular FormulaC16H16F2N4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline
SMILESNCCCn1c(-c2ccc(N)cc2)nc2cc(F)c(F)cc21
InChIInChI=1S/C16H16F2N4/c17-12-8-14-15(9-13(12)18)22(7-1-6-19)16(21-14)10-2-4-11(20)5-3-10/h2-5,8-9H,1,6-7,19-20H2
InChIKeySQUORPULJSIGRH-UHFFFAOYSA-N
XLogP2.91
TPSA69.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propan-1-amine
CID 82146184
5-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]-2-methylaniline
CID 94750354
4-[2-(4-fluorophenyl)-5,6-dimethylbenzimidazol-1-yl]butan-1-amine
CID 94748001
2-[2-(3,4-dimethylphenyl)-5,6-difluorobenzimidazol-1-yl]ethanamine
CID 82146233
3-(5,6-difluoro-2-thiophen-2-ylbenzimidazol-1-yl)propan-1-amine
CID 82146177
3-(5,6-dichloro-2-pyridin-4-ylbenzimidazol-1-yl)propan-1-amine
CID 94749237
2-[2-(1,3-benzodioxol-5-yl)-5,6-difluorobenzimidazol-1-yl]ethanamine
CID 94750264
4-[5,6-dimethyl-1-(3-phenylpropyl)benzimidazol-2-yl]aniline
CID 92635779
3-(5,6-difluoro-2-propylbenzimidazol-1-yl)propan-1-amine
CID 82146076
3-(5,6-difluoro-2-phenylbenzimidazol-1-yl)propanoic acid
CID 82146187
4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
1-(3-aminopropyl)-2-phenylbenzimidazole-5-carboxamide
CID 122192066

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline?
The IUPAC name of 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline (CID 82146344) is 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline.
What is the SMILES notation for 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline?
The canonical SMILES for 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline is NCCCn1c(-c2ccc(N)cc2)nc2cc(F)c(F)cc21.
What is the InChIKey of 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline?
The InChIKey is SQUORPULJSIGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4/c17-12-8-14-15(9-13(12)18)22(7-1-6-19)16(21-14)10-2-4-11(20)5-3-10/h2-5,8-9H,1,6-7,19-20H2.
What are the key properties of 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline?
4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline has a molecular weight of 302.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminopropyl)-5,6-difluorobenzimidazol-2-yl]aniline is sourced from PubChem (CID 82146344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).