N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine

C15H21N3O2 — CID 63023474

IUPACN-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C15H21N3O2/c1-3-5-16-10(2)15-17-11-8-13-14(9-12(11)18-15)20-7-4-6-19-13/h8-10,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyVNMMJQWPFBZSKD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.78
Rot. Bonds4

About N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine

N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine (PubChem CID 63023474) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine
PubChem CID63023474
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine
SMILESCCCNC(C)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C15H21N3O2/c1-3-5-16-10(2)15-17-11-8-13-14(9-12(11)18-15)20-7-4-6-19-13/h8-10,16H,3-7H2,1-2H3,(H,17,18)
InChIKeyVNMMJQWPFBZSKD-UHFFFAOYSA-N
XLogP2.78
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine (CID 63023474) is N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine is CCCNC(C)c1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine?
The InChIKey is VNMMJQWPFBZSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-3-5-16-10(2)15-17-11-8-13-14(9-12(11)18-15)20-7-4-6-19-13/h8-10,16H,3-7H2,1-2H3,(H,17,18).
What are the key properties of N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine?
N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 63023474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).