N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine

C14H17N3O2 — CID 60834882

IUPACN-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine
SMILESc1c2c(cc3[nH]c(CNC4CC4)nc13)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-4-18-12-6-10-11(7-13(12)19-5-1)17-14(16-10)8-15-9-2-3-9/h6-7,9,15H,1-5,8H2,(H,16,17)
InChIKeyMXRXZDVFPYSMFB-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.98
Rot. Bonds3

About N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine

N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine (PubChem CID 60834882) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine
PubChem CID60834882
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine
SMILESc1c2c(cc3[nH]c(CNC4CC4)nc13)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-4-18-12-6-10-11(7-13(12)19-5-1)17-14(16-10)8-15-9-2-3-9/h6-7,9,15H,1-5,8H2,(H,16,17)
InChIKeyMXRXZDVFPYSMFB-UHFFFAOYSA-N
XLogP1.98
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine?
The IUPAC name of N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine (CID 60834882) is N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine?
The canonical SMILES for N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine is c1c2c(cc3[nH]c(CNC4CC4)nc13)OCCCO2.
What is the InChIKey of N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine?
The InChIKey is MXRXZDVFPYSMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-18-12-6-10-11(7-13(12)19-5-1)17-14(16-10)8-15-9-2-3-9/h6-7,9,15H,1-5,8H2,(H,16,17).
What are the key properties of N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine?
N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine has a molecular weight of 259.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-ylmethyl)cyclopropanamine is sourced from PubChem (CID 60834882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).