[2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine

C12H17N3O — CID 107941841

IUPAC[2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine
SMILESCCCOCc1nc2c(CN)cccc2[nH]1
InChIInChI=1S/C12H17N3O/c1-2-6-16-8-11-14-10-5-3-4-9(7-13)12(10)15-11/h3-5H,2,6-8,13H2,1H3,(H,14,15)
InChIKeyYXKZPWOXVLKRMU-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.95
Rot. Bonds5

About [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine

[2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine (PubChem CID 107941841) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine.

Molecular Properties

Compound Name[2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine
PubChem CID107941841
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name[2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine
SMILESCCCOCc1nc2c(CN)cccc2[nH]1
InChIInChI=1S/C12H17N3O/c1-2-6-16-8-11-14-10-5-3-4-9(7-13)12(10)15-11/h3-5H,2,6-8,13H2,1H3,(H,14,15)
InChIKeyYXKZPWOXVLKRMU-UHFFFAOYSA-N
XLogP1.95
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.95
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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Related Compounds

[2-(2,2,2-trifluoroethyl)-1H-benzimidazol-4-yl]methanamine
CID 104721226
[2-(methylsulfanylmethyl)-1H-benzimidazol-4-yl]methanamine
CID 104721264
[2-[(3-chlorophenoxy)methyl]-1H-benzimidazol-4-yl]methanamine
CID 104721339
[2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-benzimidazol-4-yl]methanamine
CID 103311170
2-(ethoxymethyl)-1H-benzimidazol-4-amine
CID 63691528
[2-[2-(3-methylphenyl)ethyl]-1H-benzimidazol-4-yl]methanamine
CID 104721289
[2-[methoxy(phenyl)methyl]-1H-benzimidazol-4-yl]methanamine
CID 104721312
[4-(aminomethyl)-1H-benzimidazol-2-yl]-phenylmethanol
CID 104721149
[2-(1-pyrazol-1-ylethyl)-1H-benzimidazol-4-yl]methanamine
CID 114040741
[2-(4-methylsulfanylphenyl)-1H-benzimidazol-4-yl]methanamine
CID 104721162
1-(2-ethyl-1H-benzimidazol-4-yl)-N-methylmethanamine
CID 83877191
2-(ethoxymethyl)-1H-benzimidazole-4-carbonitrile
CID 104720448

Frequently Asked Questions

What is the IUPAC name of [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine?
The IUPAC name of [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine (CID 107941841) is [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine.
What is the SMILES notation for [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine?
The canonical SMILES for [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine is CCCOCc1nc2c(CN)cccc2[nH]1.
What is the InChIKey of [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine?
The InChIKey is YXKZPWOXVLKRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-2-6-16-8-11-14-10-5-3-4-9(7-13)12(10)15-11/h3-5H,2,6-8,13H2,1H3,(H,14,15).
What are the key properties of [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine?
[2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine has a molecular weight of 219.29 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propoxymethyl)-1H-benzimidazol-4-yl]methanamine is sourced from PubChem (CID 107941841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).