N-(3-ethoxypropyl)-1H-benzimidazol-2-amine

C12H17N3O — CID 2020399

IUPACN-(3-ethoxypropyl)-1H-benzimidazol-2-amine
SMILESCCOCCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C12H17N3O/c1-2-16-9-5-8-13-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,2,5,8-9H2,1H3,(H2,13,14,15)
InChIKeyLQOSKPDHKWQSDX-UHFFFAOYSA-N
MW219.29 g/mol
LogP2.40
Rot. Bonds6

About N-(3-ethoxypropyl)-1H-benzimidazol-2-amine

N-(3-ethoxypropyl)-1H-benzimidazol-2-amine (PubChem CID 2020399) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-1H-benzimidazol-2-amine
PubChem CID2020399
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC NameN-(3-ethoxypropyl)-1H-benzimidazol-2-amine
SMILESCCOCCCNc1nc2ccccc2[nH]1
InChIInChI=1S/C12H17N3O/c1-2-16-9-5-8-13-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,2,5,8-9H2,1H3,(H2,13,14,15)
InChIKeyLQOSKPDHKWQSDX-UHFFFAOYSA-N
XLogP2.40
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-1H-benzimidazol-2-amine?
The IUPAC name of N-(3-ethoxypropyl)-1H-benzimidazol-2-amine (CID 2020399) is N-(3-ethoxypropyl)-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-1H-benzimidazol-2-amine?
The canonical SMILES for N-(3-ethoxypropyl)-1H-benzimidazol-2-amine is CCOCCCNc1nc2ccccc2[nH]1.
What is the InChIKey of N-(3-ethoxypropyl)-1H-benzimidazol-2-amine?
The InChIKey is LQOSKPDHKWQSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-16-9-5-8-13-12-14-10-6-3-4-7-11(10)15-12/h3-4,6-7H,2,5,8-9H2,1H3,(H2,13,14,15).
What are the key properties of N-(3-ethoxypropyl)-1H-benzimidazol-2-amine?
N-(3-ethoxypropyl)-1H-benzimidazol-2-amine has a molecular weight of 219.29 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-1H-benzimidazol-2-amine is sourced from PubChem (CID 2020399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).