N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

C14H17ClN4O2 — CID 64546953

IUPACN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESClc1cc(CNCCc2ncn[nH]2)cc2c1OCCCO2
InChIInChI=1S/C14H17ClN4O2/c15-11-6-10(7-12-14(11)21-5-1-4-20-12)8-16-3-2-13-17-9-18-19-13/h6-7,9,16H,1-5,8H2,(H,17,18,19)
InChIKeyOPUULIBBSZUGGC-UHFFFAOYSA-N
MW308.77 g/mol
LogP1.95
Rot. Bonds5

About N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (PubChem CID 64546953) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
PubChem CID64546953
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC NameN-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine
SMILESClc1cc(CNCCc2ncn[nH]2)cc2c1OCCCO2
InChIInChI=1S/C14H17ClN4O2/c15-11-6-10(7-12-14(11)21-5-1-4-20-12)8-16-3-2-13-17-9-18-19-13/h6-7,9,16H,1-5,8H2,(H,17,18,19)
InChIKeyOPUULIBBSZUGGC-UHFFFAOYSA-N
XLogP1.95
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 51.95
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

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(1H-1,2,4-triazol-5-yl)ethanamine
CID 64546166
5-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethylsulfanyl]-1H-1,2,4-triazole
CID 84599010
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propane-1,3-diamine
CID 60889915
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037114
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43217153
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 64546458
6,8-dichloro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 64548316
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-pyrimidin-2-ylethane-1,2-diamine
CID 47632511
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]-N-ethylpropanamide
CID 115609872

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The IUPAC name of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine (CID 64546953) is N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine.
What is the SMILES notation for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The canonical SMILES for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is Clc1cc(CNCCc2ncn[nH]2)cc2c1OCCCO2.
What is the InChIKey of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
The InChIKey is OPUULIBBSZUGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c15-11-6-10(7-12-14(11)21-5-1-4-20-12)8-16-3-2-13-17-9-18-19-13/h6-7,9,16H,1-5,8H2,(H,17,18,19).
What are the key properties of N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine?
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine has a molecular weight of 308.77 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2-(1H-1,2,4-triazol-5-yl)ethanamine is sourced from PubChem (CID 64546953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).