1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine

C13H21N3 — CID 118121630

IUPAC1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine
SMILESCC(C)(C)CCN1C=NC2C(N)=CC=CC21
InChIInChI=1S/C13H21N3/c1-13(2,3)7-8-16-9-15-12-10(14)5-4-6-11(12)16/h4-6,9,11-12H,7-8,14H2,1-3H3
InChIKeyRKPAAROVEYOXHL-UHFFFAOYSA-N
MW219.33 g/mol
LogP1.92
Rot. Bonds2

About 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine

1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine (PubChem CID 118121630) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine
PubChem CID118121630
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC Name1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine
SMILESCC(C)(C)CCN1C=NC2C(N)=CC=CC21
InChIInChI=1S/C13H21N3/c1-13(2,3)7-8-16-9-15-12-10(14)5-4-6-11(12)16/h4-6,9,11-12H,7-8,14H2,1-3H3
InChIKeyRKPAAROVEYOXHL-UHFFFAOYSA-N
XLogP1.92
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine?
The IUPAC name of 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine (CID 118121630) is 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine is CC(C)(C)CCN1C=NC2C(N)=CC=CC21.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine?
The InChIKey is RKPAAROVEYOXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-13(2,3)7-8-16-9-15-12-10(14)5-4-6-11(12)16/h4-6,9,11-12H,7-8,14H2,1-3H3.
What are the key properties of 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine?
1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine has a molecular weight of 219.33 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3a,7a-dihydrobenzimidazol-4-amine is sourced from PubChem (CID 118121630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).