N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C14H17N3O2 — CID 66116369

IUPACN-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCn1cncc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-17-10-15-8-12(17)9-16-11-3-4-13-14(7-11)19-6-2-5-18-13/h3-4,7-8,10,16H,2,5-6,9H2,1H3
InChIKeyHEUOVEQYCGNYAW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.19
Rot. Bonds3

About N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 66116369) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID66116369
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCn1cncc1CNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H17N3O2/c1-17-10-15-8-12(17)9-16-11-3-4-13-14(7-11)19-6-2-5-18-13/h3-4,7-8,10,16H,2,5-6,9H2,1H3
InChIKeyHEUOVEQYCGNYAW-UHFFFAOYSA-N
XLogP2.19
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 66116369) is N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is Cn1cncc1CNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is HEUOVEQYCGNYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-17-10-15-8-12(17)9-16-11-3-4-13-14(7-11)19-6-2-5-18-13/h3-4,7-8,10,16H,2,5-6,9H2,1H3.
What are the key properties of N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 259.31 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 66116369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).