3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine

C15H21N3O2 — CID 43114498

IUPAC3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine
SMILESCC(C)CC(N)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C15H21N3O2/c1-9(2)6-10(16)15-17-11-7-13-14(8-12(11)18-15)20-5-3-4-19-13/h7-10H,3-6,16H2,1-2H3,(H,17,18)
InChIKeyXKKNYVIHOWTQKS-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.77
Rot. Bonds3

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

3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine (PubChem CID 43114498) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine
PubChem CID43114498
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine
SMILESCC(C)CC(N)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C15H21N3O2/c1-9(2)6-10(16)15-17-11-7-13-14(8-12(11)18-15)20-5-3-4-19-13/h7-10H,3-6,16H2,1-2H3,(H,17,18)
InChIKeyXKKNYVIHOWTQKS-UHFFFAOYSA-N
XLogP2.77
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine with MolForge

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Related Compounds

1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine
CID 43114491
(1S)-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanol
CID 66264284
2-(1-chloroethyl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 43115281
N-[1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethyl]propan-1-amine
CID 63023474
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-3-methylbutan-1-amine
CID 65220910
4-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)pentan-1-amine
CID 104683311
3-methyl-1-(6-methyl-1H-benzimidazol-2-yl)butan-1-amine
CID 43379497
2-(1-cyclopropylethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 83154943
2-methyl-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 18525449
2-(1-pyrrolidin-1-ylethyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 82336593
2-(2-methylbutan-2-yl)-1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazole
CID 62679966
2-(3-methylbutyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349056

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine?
The IUPAC name of 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine (CID 43114498) is 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine?
The canonical SMILES for 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine is CC(C)CC(N)c1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine?
The InChIKey is XKKNYVIHOWTQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-9(2)6-10(16)15-17-11-7-13-14(8-12(11)18-15)20-5-3-4-19-13/h7-10H,3-6,16H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine?
3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine has a molecular weight of 275.35 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)butan-1-amine is sourced from PubChem (CID 43114498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).