4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane

C17H28ClN3 — CID 156742444

IUPAC4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane
SMILESCC.CN1CCCCCC1.Cc1nc2c(Cl)cccc2[nH]1
InChIInChI=1S/C8H7ClN2.C7H15N.C2H6/c1-5-10-7-4-2-3-6(9)8(7)11-5;1-8-6-4-2-3-5-7-8;1-2/h2-4H,1H3,(H,10,11);2-7H2,1H3;1-2H3
InChIKeyCLRFJQAMPOWDIT-UHFFFAOYSA-N
MW309.89 g/mol
LogP5.04
Rot. Bonds

About 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane

4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane (PubChem CID 156742444) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane.

Molecular Properties

Compound Name4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane
PubChem CID156742444
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC Name4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane
SMILESCC.CN1CCCCCC1.Cc1nc2c(Cl)cccc2[nH]1
InChIInChI=1S/C8H7ClN2.C7H15N.C2H6/c1-5-10-7-4-2-3-6(9)8(7)11-5;1-8-6-4-2-3-5-7-8;1-2/h2-4H,1H3,(H,10,11);2-7H2,1H3;1-2H3
InChIKeyCLRFJQAMPOWDIT-UHFFFAOYSA-N
XLogP5.04
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.89
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane?
The IUPAC name of 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane (CID 156742444) is 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane.
What is the SMILES notation for 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane?
The canonical SMILES for 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane is CC.CN1CCCCCC1.Cc1nc2c(Cl)cccc2[nH]1.
What is the InChIKey of 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane?
The InChIKey is CLRFJQAMPOWDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2.C7H15N.C2H6/c1-5-10-7-4-2-3-6(9)8(7)11-5;1-8-6-4-2-3-5-7-8;1-2/h2-4H,1H3,(H,10,11);2-7H2,1H3;1-2H3.
What are the key properties of 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane?
4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane has a molecular weight of 309.89 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-1H-benzimidazole;ethane;1-methylazepane is sourced from PubChem (CID 156742444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).