N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

C15H20N4O2 — CID 64546458

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESc1cc(CNCCCc2ncn[nH]2)c2c(c1)OCCCO2
InChIInChI=1S/C15H20N4O2/c1-4-12(15-13(5-1)20-8-3-9-21-15)10-16-7-2-6-14-17-11-18-19-14/h1,4-5,11,16H,2-3,6-10H2,(H,17,18,19)
InChIKeyAZGWIRPBCFITSQ-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.69
Rot. Bonds6

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (PubChem CID 64546458) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
PubChem CID64546458
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
SMILESc1cc(CNCCCc2ncn[nH]2)c2c(c1)OCCCO2
InChIInChI=1S/C15H20N4O2/c1-4-12(15-13(5-1)20-8-3-9-21-15)10-16-7-2-6-14-17-11-18-19-14/h1,4-5,11,16H,2-3,6-10H2,(H,17,18,19)
InChIKeyAZGWIRPBCFITSQ-UHFFFAOYSA-N
XLogP1.69
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
CID 106840547
6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
CID 106234592
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 64547210
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546953
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
CID 60782560
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine
CID 113243560
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine (CID 64546458) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is c1cc(CNCCCc2ncn[nH]2)c2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
The InChIKey is AZGWIRPBCFITSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-12(15-13(5-1)20-8-3-9-21-15)10-16-7-2-6-14-17-11-18-19-14/h1,4-5,11,16H,2-3,6-10H2,(H,17,18,19).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine has a molecular weight of 288.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine is sourced from PubChem (CID 64546458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).