1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine

C17H18N4O3 — CID 167928952

IUPAC1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
SMILESCOc1ccccc1CN(C)Cc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C17H18N4O3/c1-20(10-12-5-3-4-6-16(12)24-2)11-17-18-14-8-7-13(21(22)23)9-15(14)19-17/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyVYJBQFUALKBNCB-UHFFFAOYSA-N
MW326.36 g/mol
LogP3.11
Rot. Bonds6

About 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine

1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine (PubChem CID 167928952) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
PubChem CID167928952
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine
SMILESCOc1ccccc1CN(C)Cc1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C17H18N4O3/c1-20(10-12-5-3-4-6-16(12)24-2)11-17-18-14-8-7-13(21(22)23)9-15(14)19-17/h3-9H,10-11H2,1-2H3,(H,18,19)
InChIKeyVYJBQFUALKBNCB-UHFFFAOYSA-N
XLogP3.11
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine?
The IUPAC name of 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine (CID 167928952) is 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine is COc1ccccc1CN(C)Cc1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine?
The InChIKey is VYJBQFUALKBNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-20(10-12-5-3-4-6-16(12)24-2)11-17-18-14-8-7-13(21(22)23)9-15(14)19-17/h3-9H,10-11H2,1-2H3,(H,18,19).
What are the key properties of 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine?
1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine has a molecular weight of 326.36 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-N-methyl-N-[(6-nitro-1H-benzimidazol-2-yl)methyl]methanamine is sourced from PubChem (CID 167928952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).