2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine

C21H28N4 — CID 59530582

IUPAC2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine
SMILESCCN(CC)c1cc2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2cc1N
InChIInChI=1S/C21H28N4/c1-6-25(7-2)19-13-18-17(12-16(19)22)23-20(24-18)14-8-10-15(11-9-14)21(3,4)5/h8-13H,6-7,22H2,1-5H3,(H,23,24)
InChIKeyXXJNYPNQQHWYEC-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.96
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine

2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine (PubChem CID 59530582) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine
PubChem CID59530582
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine
SMILESCCN(CC)c1cc2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2cc1N
InChIInChI=1S/C21H28N4/c1-6-25(7-2)19-13-18-17(12-16(19)22)23-20(24-18)14-8-10-15(11-9-14)21(3,4)5/h8-13H,6-7,22H2,1-5H3,(H,23,24)
InChIKeyXXJNYPNQQHWYEC-UHFFFAOYSA-N
XLogP4.96
TPSA57.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[6-(diethylamino)-2-phenyl-3H-benzimidazol-5-yl]benzamide
CID 68511451
2-(4-tert-butylphenyl)-6-chloro-1H-benzimidazole
CID 60646324
2-(4-tert-butylphenyl)-N-hydroxy-3H-benzimidazole-5-carboxamide
CID 122690183
4-tert-butyl-N-[6-(diethylamino)-2-naphthalen-1-yl-3H-benzimidazol-5-yl]benzamide
CID 59530546
6-[(2-tert-butyl-3H-benzimidazol-5-yl)sulfonyl]-2-(4-tert-butylphenyl)-1H-benzimidazole
CID 163984148
2-[4-[4-(6-amino-1H-benzimidazol-2-yl)phenyl]phenyl]-3H-benzimidazol-5-amine
CID 3091495
N-[6-(diethylamino)-2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-4-methoxybenzamide
CID 59530569
4-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 14641349
6-tert-butyl-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 52940686
molecular hydrogen;4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 161338412
2,6-bis(4-methylphenyl)-3,5-dihydroimidazo[4,5-f]benzimidazole
CID 59482293
5-(6-tert-butyl-1H-benzimidazol-2-yl)-1H-pyrazol-4-amine
CID 155678873

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine?
The IUPAC name of 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine (CID 59530582) is 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine is CCN(CC)c1cc2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2cc1N.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine?
The InChIKey is XXJNYPNQQHWYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-6-25(7-2)19-13-18-17(12-16(19)22)23-20(24-18)14-8-10-15(11-9-14)21(3,4)5/h8-13H,6-7,22H2,1-5H3,(H,23,24).
What are the key properties of 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine?
2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine has a molecular weight of 336.48 g/mol, XLogP of 4.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-N,5-N-diethyl-1H-benzimidazole-5,6-diamine is sourced from PubChem (CID 59530582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).