4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline

C16H17N3 — CID 746140

IUPAC4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline
SMILESCn1c(CCc2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C16H17N3/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-7,9-10H,8,11,17H2,1H3
InChIKeyUYYUYDDKLNGZQL-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.94
Rot. Bonds3

About 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline

4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline (PubChem CID 746140) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline
PubChem CID746140
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline
SMILESCn1c(CCc2ccc(N)cc2)nc2ccccc21
InChIInChI=1S/C16H17N3/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-7,9-10H,8,11,17H2,1H3
InChIKeyUYYUYDDKLNGZQL-UHFFFAOYSA-N
XLogP2.94
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline?
The IUPAC name of 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline (CID 746140) is 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline is Cn1c(CCc2ccc(N)cc2)nc2ccccc21.
What is the InChIKey of 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline?
The InChIKey is UYYUYDDKLNGZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-19-15-5-3-2-4-14(15)18-16(19)11-8-12-6-9-13(17)10-7-12/h2-7,9-10H,8,11,17H2,1H3.
What are the key properties of 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline?
4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline has a molecular weight of 251.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylbenzimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 746140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).