2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline

C17H18ClN3 — CID 63723778

IUPAC2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline
SMILESCC(C)(C)n1c(-c2c(N)cccc2Cl)nc2ccccc21
InChIInChI=1S/C17H18ClN3/c1-17(2,3)21-14-10-5-4-9-13(14)20-16(21)15-11(18)7-6-8-12(15)19/h4-10H,19H2,1-3H3
InChIKeyLNDHPGSPCXWWFD-UHFFFAOYSA-N
MW299.81 g/mol
LogP4.69
Rot. Bonds1

About 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline

2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline (PubChem CID 63723778) has the molecular formula C17H18ClN3 and a molecular weight of 299.81 g/mol. Its IUPAC name is 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline.

Molecular Properties

Compound Name2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline
PubChem CID63723778
Molecular FormulaC17H18ClN3
Molecular Weight299.81 g/mol
Exact Mass299.12
IUPAC Name2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline
SMILESCC(C)(C)n1c(-c2c(N)cccc2Cl)nc2ccccc21
InChIInChI=1S/C17H18ClN3/c1-17(2,3)21-14-10-5-4-9-13(14)20-16(21)15-11(18)7-6-8-12(15)19/h4-10H,19H2,1-3H3
InChIKeyLNDHPGSPCXWWFD-UHFFFAOYSA-N
XLogP4.69
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.81
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline?
The IUPAC name of 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline (CID 63723778) is 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline.
What is the SMILES notation for 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline?
The canonical SMILES for 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline is CC(C)(C)n1c(-c2c(N)cccc2Cl)nc2ccccc21.
What is the InChIKey of 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline?
The InChIKey is LNDHPGSPCXWWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3/c1-17(2,3)21-14-10-5-4-9-13(14)20-16(21)15-11(18)7-6-8-12(15)19/h4-10H,19H2,1-3H3.
What are the key properties of 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline?
2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline has a molecular weight of 299.81 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylbenzimidazol-2-yl)-3-chloroaniline is sourced from PubChem (CID 63723778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).