2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine

C14H19N3O — CID 115065727

IUPAC2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
SMILESCOc1ccccc1C1=NC2CCC(N)CC2N1
InChIInChI=1S/C14H19N3O/c1-18-13-5-3-2-4-10(13)14-16-11-7-6-9(15)8-12(11)17-14/h2-5,9,11-12H,6-8,15H2,1H3,(H,16,17)
InChIKeyOBNSRTHJPBEAMZ-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.29
Rot. Bonds2

About 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine

2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine (PubChem CID 115065727) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
PubChem CID115065727
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine
SMILESCOc1ccccc1C1=NC2CCC(N)CC2N1
InChIInChI=1S/C14H19N3O/c1-18-13-5-3-2-4-10(13)14-16-11-7-6-9(15)8-12(11)17-14/h2-5,9,11-12H,6-8,15H2,1H3,(H,16,17)
InChIKeyOBNSRTHJPBEAMZ-UHFFFAOYSA-N
XLogP1.29
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The IUPAC name of 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine (CID 115065727) is 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The canonical SMILES for 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine is COc1ccccc1C1=NC2CCC(N)CC2N1.
What is the InChIKey of 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
The InChIKey is OBNSRTHJPBEAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-18-13-5-3-2-4-10(13)14-16-11-7-6-9(15)8-12(11)17-14/h2-5,9,11-12H,6-8,15H2,1H3,(H,16,17).
What are the key properties of 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine?
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine has a molecular weight of 245.33 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydro-3H-benzimidazol-5-amine is sourced from PubChem (CID 115065727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).