2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol

C69H58N10O5S — CID 158653692

IUPAC2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol

SMILESCCN(CC)c1ccc(-c2nc3ccccc3[nH]2)c(O)c1.Nc1ccccc1-c1nc2ccccc2[nH]1.Oc1ccccc1-c1nc2ccccc2[nH]1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1

InChIInChI=1S/C17H19N3O.C13H11N3.C13H10N2O.C13H9NO2.C13H9NOS/c1-3-20(4-2)12-9-10-13(16(21)11-12)17-18-14-7-5-6-8-15(14)19-17;14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h5-11,21H,3-4H2,1-2H3,(H,18,19);1-8H,14H2,(H,15,16);1-8,16H,(H,14,15);2*1-8,15H

InChIKeyIBWCVACMYMDAFS-UHFFFAOYSA-N

MW1139.36 g/mol

LogP16.40

Rot. Bonds8

About 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol

2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol (PubChem CID 158653692) has the molecular formula C69H58N10O5S and a molecular weight of 1139.36 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol.

Molecular Properties

Compound Name	2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol
PubChem CID	158653692
Molecular Formula	C69H58N10O5S
Molecular Weight	1139.36 g/mol
Exact Mass	1138.43
IUPAC Name	2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol
SMILES	CCN(CC)c1ccc(-c2nc3ccccc3[nH]2)c(O)c1.Nc1ccccc1-c1nc2ccccc2[nH]1.Oc1ccccc1-c1nc2ccccc2[nH]1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1
InChI	InChI=1S/C17H19N3O.C13H11N3.C13H10N2O.C13H9NO2.C13H9NOS/c1-3-20(4-2)12-9-10-13(16(21)11-12)17-18-14-7-5-6-8-15(14)19-17;14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;215-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h5-11,21H,3-4H2,1-2H3,(H,18,19);1-8H,14H2,(H,15,16);1-8,16H,(H,14,15);21-8,15H
InChIKey	IBWCVACMYMDAFS-UHFFFAOYSA-N
XLogP	16.40
TPSA	235.14 Å²
H-Bond Donors	8
H-Bond Acceptors	13
Rotatable Bonds	8
Heavy Atoms	85
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1139.36
LogP ≤ 5	16.40
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol?

The IUPAC name of 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol (CID 158653692) is 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol is CCN(CC)c1ccc(-c2nc3ccccc3[nH]2)c(O)c1.Nc1ccccc1-c1nc2ccccc2[nH]1.Oc1ccccc1-c1nc2ccccc2[nH]1.Oc1ccccc1-c1nc2ccccc2o1.Oc1ccccc1-c1nc2ccccc2s1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol?

The InChIKey is IBWCVACMYMDAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O.C13H11N3.C13H10N2O.C13H9NO2.C13H9NOS/c1-3-20(4-2)12-9-10-13(16(21)11-12)17-18-14-7-5-6-8-15(14)19-17;14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13;16-12-8-4-1-5-9(12)13-14-10-6-2-3-7-11(10)15-13;2*15-11-7-3-1-5-9(11)13-14-10-6-2-4-8-12(10)16-13/h5-11,21H,3-4H2,1-2H3,(H,18,19);1-8H,14H2,(H,15,16);1-8,16H,(H,14,15);2*1-8,15H.

What are the key properties of 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol?

2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol has a molecular weight of 1139.36 g/mol, XLogP of 16.40, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)aniline;2-(1H-benzimidazol-2-yl)-5-(diethylamino)phenol;2-(1H-benzimidazol-2-yl)phenol;2-(1,3-benzothiazol-2-yl)phenol;2-(1,3-benzoxazol-2-yl)phenol is sourced from PubChem (CID 158653692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).