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

C15H20N4O2 — CID 66206289

IUPACN-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C15H20N4O2/c1-11(2)16-9-12-10-19(18-17-12)13-4-5-14-15(8-13)21-7-3-6-20-14/h4-5,8,10-11,16H,3,6-7,9H2,1-2H3
InChIKeyDOZQHJZQVRCTSS-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.93
Rot. Bonds4

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

N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 66206289) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
PubChem CID66206289
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
SMILESCC(C)NCc1cn(-c2ccc3c(c2)OCCCO3)nn1
InChIInChI=1S/C15H20N4O2/c1-11(2)16-9-12-10-19(18-17-12)13-4-5-14-15(8-13)21-7-3-6-20-14/h4-5,8,10-11,16H,3,6-7,9H2,1-2H3
InChIKeyDOZQHJZQVRCTSS-UHFFFAOYSA-N
XLogP1.93
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-chloroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 62401184
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]ethanamine
CID 114419292
4-(1-bromoethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazole
CID 81448768
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propan-1-amine
CID 106220486
N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207273
4-(bromomethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazole
CID 55066662
N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205038
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)triazol-4-yl]methanol
CID 55066745
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107623521
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204268

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine (CID 66206289) is N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine is CC(C)NCc1cn(-c2ccc3c(c2)OCCCO3)nn1.
What is the InChIKey of N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is DOZQHJZQVRCTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-11(2)16-9-12-10-19(18-17-12)13-4-5-14-15(8-13)21-7-3-6-20-14/h4-5,8,10-11,16H,3,6-7,9H2,1-2H3.
What are the key properties of N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 288.35 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 66206289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).