2-heptan-3-yl-3H-benzimidazol-5-amine

C14H21N3 — CID 43125587

IUPAC2-heptan-3-yl-3H-benzimidazol-5-amine
SMILESCCCCC(CC)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H21N3/c1-3-5-6-10(4-2)14-16-12-8-7-11(15)9-13(12)17-14/h7-10H,3-6,15H2,1-2H3,(H,16,17)
InChIKeyHWICIYNRYSGSMB-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.83
Rot. Bonds5

About 2-heptan-3-yl-3H-benzimidazol-5-amine

2-heptan-3-yl-3H-benzimidazol-5-amine (PubChem CID 43125587) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-heptan-3-yl-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-heptan-3-yl-3H-benzimidazol-5-amine
PubChem CID43125587
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name2-heptan-3-yl-3H-benzimidazol-5-amine
SMILESCCCCC(CC)c1nc2ccc(N)cc2[nH]1
InChIInChI=1S/C14H21N3/c1-3-5-6-10(4-2)14-16-12-8-7-11(15)9-13(12)17-14/h7-10H,3-6,15H2,1-2H3,(H,16,17)
InChIKeyHWICIYNRYSGSMB-UHFFFAOYSA-N
XLogP3.83
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-heptan-3-yl-3H-benzimidazol-5-amine?
The IUPAC name of 2-heptan-3-yl-3H-benzimidazol-5-amine (CID 43125587) is 2-heptan-3-yl-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-heptan-3-yl-3H-benzimidazol-5-amine?
The canonical SMILES for 2-heptan-3-yl-3H-benzimidazol-5-amine is CCCCC(CC)c1nc2ccc(N)cc2[nH]1.
What is the InChIKey of 2-heptan-3-yl-3H-benzimidazol-5-amine?
The InChIKey is HWICIYNRYSGSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-5-6-10(4-2)14-16-12-8-7-11(15)9-13(12)17-14/h7-10H,3-6,15H2,1-2H3,(H,16,17).
What are the key properties of 2-heptan-3-yl-3H-benzimidazol-5-amine?
2-heptan-3-yl-3H-benzimidazol-5-amine has a molecular weight of 231.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-3-yl-3H-benzimidazol-5-amine is sourced from PubChem (CID 43125587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).