4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline

C16H14ClN3 — CID 115913023

IUPAC4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3nc4c(Cl)cccc4[nH]3)CC2)cc1
InChIInChI=1S/C16H14ClN3/c17-12-2-1-3-13-14(12)20-15(19-13)16(8-9-16)10-4-6-11(18)7-5-10/h1-7H,8-9,18H2,(H,19,20)
InChIKeyNVBCTWXDFJGOFN-UHFFFAOYSA-N
MW283.76 g/mol
LogP3.88
Rot. Bonds2

About 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline

4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline (PubChem CID 115913023) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline.

Molecular Properties

Compound Name4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline
PubChem CID115913023
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline
SMILESNc1ccc(C2(c3nc4c(Cl)cccc4[nH]3)CC2)cc1
InChIInChI=1S/C16H14ClN3/c17-12-2-1-3-13-14(12)20-15(19-13)16(8-9-16)10-4-6-11(18)7-5-10/h1-7H,8-9,18H2,(H,19,20)
InChIKeyNVBCTWXDFJGOFN-UHFFFAOYSA-N
XLogP3.88
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline?
The IUPAC name of 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline (CID 115913023) is 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline.
What is the SMILES notation for 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline?
The canonical SMILES for 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline is Nc1ccc(C2(c3nc4c(Cl)cccc4[nH]3)CC2)cc1.
What is the InChIKey of 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline?
The InChIKey is NVBCTWXDFJGOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c17-12-2-1-3-13-14(12)20-15(19-13)16(8-9-16)10-4-6-11(18)7-5-10/h1-7H,8-9,18H2,(H,19,20).
What are the key properties of 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline?
4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline has a molecular weight of 283.76 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-1H-benzimidazol-2-yl)cyclopropyl]aniline is sourced from PubChem (CID 115913023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).