2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine

C16H23N5 — CID 79165590

IUPAC2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine
SMILESCN1C2CCC1CN(Cc1nc3ccc(N)cc3[nH]1)CC2
InChIInChI=1S/C16H23N5/c1-20-12-3-4-13(20)9-21(7-6-12)10-16-18-14-5-2-11(17)8-15(14)19-16/h2,5,8,12-13H,3-4,6-7,9-10,17H2,1H3,(H,18,19)
InChIKeyDARWIXZVQGKHMX-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.81
Rot. Bonds2

About 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine

2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine (PubChem CID 79165590) has the molecular formula C16H23N5 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine
PubChem CID79165590
Molecular FormulaC16H23N5
Molecular Weight285.39 g/mol
Exact Mass285.20
IUPAC Name2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine
SMILESCN1C2CCC1CN(Cc1nc3ccc(N)cc3[nH]1)CC2
InChIInChI=1S/C16H23N5/c1-20-12-3-4-13(20)9-21(7-6-12)10-16-18-14-5-2-11(17)8-15(14)19-16/h2,5,8,12-13H,3-4,6-7,9-10,17H2,1H3,(H,18,19)
InChIKeyDARWIXZVQGKHMX-UHFFFAOYSA-N
XLogP1.81
TPSA61.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine (CID 79165590) is 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine is CN1C2CCC1CN(Cc1nc3ccc(N)cc3[nH]1)CC2.
What is the InChIKey of 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine?
The InChIKey is DARWIXZVQGKHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5/c1-20-12-3-4-13(20)9-21(7-6-12)10-16-18-14-5-2-11(17)8-15(14)19-16/h2,5,8,12-13H,3-4,6-7,9-10,17H2,1H3,(H,18,19).
What are the key properties of 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine?
2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine has a molecular weight of 285.39 g/mol, XLogP of 1.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 79165590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).