N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine

C16H23N3O2 — CID 82337151

IUPACN-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C16H23N3O2/c1-11(2)3-5-17-6-4-16-18-12-9-14-15(10-13(12)19-16)21-8-7-20-14/h9-11,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyFGZJXSQOCJAHCP-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.51
Rot. Bonds6

About N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine

N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine (PubChem CID 82337151) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
PubChem CID82337151
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCCc1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C16H23N3O2/c1-11(2)3-5-17-6-4-16-18-12-9-14-15(10-13(12)19-16)21-8-7-20-14/h9-11,17H,3-8H2,1-2H3,(H,18,19)
InChIKeyFGZJXSQOCJAHCP-UHFFFAOYSA-N
XLogP2.51
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine (CID 82337151) is N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine is CC(C)CCNCCc1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine?
The InChIKey is FGZJXSQOCJAHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)3-5-17-6-4-16-18-12-9-14-15(10-13(12)19-16)21-8-7-20-14/h9-11,17H,3-8H2,1-2H3,(H,18,19).
What are the key properties of N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine?
N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine has a molecular weight of 289.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)ethyl]-3-methylbutan-1-amine is sourced from PubChem (CID 82337151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).