4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole

C16H23N3 — CID 84636826

IUPAC4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole
SMILESCC(C)(C)c1cccc2[nH]c(CC3CCCN3)nc12
InChIInChI=1S/C16H23N3/c1-16(2,3)12-7-4-8-13-15(12)19-14(18-13)10-11-6-5-9-17-11/h4,7-8,11,17H,5-6,9-10H2,1-3H3,(H,18,19)
InChIKeyDQIGJXZICLQRNK-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.15
Rot. Bonds2

About 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole

4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole (PubChem CID 84636826) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole
PubChem CID84636826
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole
SMILESCC(C)(C)c1cccc2[nH]c(CC3CCCN3)nc12
InChIInChI=1S/C16H23N3/c1-16(2,3)12-7-4-8-13-15(12)19-14(18-13)10-11-6-5-9-17-11/h4,7-8,11,17H,5-6,9-10H2,1-3H3,(H,18,19)
InChIKeyDQIGJXZICLQRNK-UHFFFAOYSA-N
XLogP3.15
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-tert-butyl-2-pyrrolidin-2-yl-1H-benzimidazole
CID 84631003
6-methyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole
CID 61371342
3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
CID 84632338
2-(cyclopentylmethyl)-1H-benzimidazol-4-amine
CID 63691018
(4-tert-butyl-1H-benzimidazol-2-yl)hydrazine
CID 84620370
3-[(4-methylsulfonyl-1H-benzimidazol-2-yl)methyl]morpholine
CID 82007596
2-[[3-(1,1-difluoroethyl)-2-methoxyphenyl]methyl]pyrrolidine
CID 117391311
(2S)-2-[(2-tert-butyl-6-methylphenoxy)methyl]pyrrolidine
CID 28750060
4-(2-fluorophenyl)-5-methyl-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 112679327
3-(pyrrolidin-2-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
CID 67247276
5-propan-2-yl-2-(pyrrolidin-2-ylmethyl)-1H-imidazole
CID 78969916
4-chloro-2-(cycloheptylmethyl)-1H-benzimidazole
CID 114458303

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole?
The IUPAC name of 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole (CID 84636826) is 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole.
What is the SMILES notation for 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole?
The canonical SMILES for 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole is CC(C)(C)c1cccc2[nH]c(CC3CCCN3)nc12.
What is the InChIKey of 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole?
The InChIKey is DQIGJXZICLQRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-16(2,3)12-7-4-8-13-15(12)19-14(18-13)10-11-6-5-9-17-11/h4,7-8,11,17H,5-6,9-10H2,1-3H3,(H,18,19).
What are the key properties of 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole?
4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole has a molecular weight of 257.38 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(pyrrolidin-2-ylmethyl)-1H-benzimidazole is sourced from PubChem (CID 84636826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).