3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline

C17H19N3 — CID 65346686

IUPAC3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
SMILESCC(C)n1c(Cc2cccc(N)c2)nc2ccccc21
InChIInChI=1S/C17H19N3/c1-12(2)20-16-9-4-3-8-15(16)19-17(20)11-13-6-5-7-14(18)10-13/h3-10,12H,11,18H2,1-2H3
InChIKeyUJTPTBHRFBDEBS-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.79
Rot. Bonds3

About 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline

3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline (PubChem CID 65346686) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
PubChem CID65346686
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
SMILESCC(C)n1c(Cc2cccc(N)c2)nc2ccccc21
InChIInChI=1S/C17H19N3/c1-12(2)20-16-9-4-3-8-15(16)19-17(20)11-13-6-5-7-14(18)10-13/h3-10,12H,11,18H2,1-2H3
InChIKeyUJTPTBHRFBDEBS-UHFFFAOYSA-N
XLogP3.79
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methoxyphenyl)methyl]-1-propan-2-ylbenzimidazole
CID 5016671
[2-[(1-propan-2-ylbenzimidazol-2-yl)methyl]phenyl]methanamine
CID 81312674
3-(1-propan-2-ylbenzimidazol-2-yl)aniline
CID 4605444
2-benzyl-1-propan-2-ylbenzimidazol-4-amine
CID 82068006
1-(1-propan-2-ylbenzimidazol-2-yl)propan-2-amine
CID 43171099
2-[2-[(4-aminophenyl)methyl]benzimidazol-1-yl]propanoic acid
CID 82024733
4-[(6-chloro-1-propan-2-ylbenzimidazol-2-yl)methyl]aniline
CID 115473043
3-(2-benzylbenzimidazol-1-yl)butan-2-one
CID 16995648
2-(aminomethyl)-3-propan-2-ylbenzimidazol-5-amine
CID 84777993
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
N-methyl-3-(1-propan-2-ylbenzimidazol-2-yl)propan-1-amine
CID 43152019
2-(2-benzylbenzimidazol-1-yl)propyl-dimethylazanium chloride
CID 23131

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline?
The IUPAC name of 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline (CID 65346686) is 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline is CC(C)n1c(Cc2cccc(N)c2)nc2ccccc21.
What is the InChIKey of 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline?
The InChIKey is UJTPTBHRFBDEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-12(2)20-16-9-4-3-8-15(16)19-17(20)11-13-6-5-7-14(18)10-13/h3-10,12H,11,18H2,1-2H3.
What are the key properties of 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline?
3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline has a molecular weight of 265.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylbenzimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 65346686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).