9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H21N3O2 — CID 103931615

IUPAC9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1nc(CCNC2CCCOc3c(C)cccc32)no1
InChIInChI=1S/C16H21N3O2/c1-11-5-3-6-13-14(7-4-10-20-16(11)13)17-9-8-15-18-12(2)21-19-15/h3,5-6,14,17H,4,7-10H2,1-2H3
InChIKeyVSXYFXVMYSXTQK-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.73
Rot. Bonds4

About 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 103931615) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID103931615
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1nc(CCNC2CCCOc3c(C)cccc32)no1
InChIInChI=1S/C16H21N3O2/c1-11-5-3-6-13-14(7-4-10-20-16(11)13)17-9-8-15-18-12(2)21-19-15/h3,5-6,14,17H,4,7-10H2,1-2H3
InChIKeyVSXYFXVMYSXTQK-UHFFFAOYSA-N
XLogP2.73
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

9-methyl-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63238498
N-[2-(cyclohexen-1-yl)ethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43766388
1-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]-2,3-dihydro-1H-inden-4-ol
CID 106413319
N-[(4-fluorophenyl)methyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43763270
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoic acid
CID 43774861
N-[2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethyl]acetamide
CID 43770391
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N-methyl-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]ethanesulfonamide
CID 102676080
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
9-methyl-N-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43768778
8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43511874
9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63822737

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 103931615) is 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1nc(CCNC2CCCOc3c(C)cccc32)no1.
What is the InChIKey of 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is VSXYFXVMYSXTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-11-5-3-6-13-14(7-4-10-20-16(11)13)17-9-8-15-18-12(2)21-19-15/h3,5-6,14,17H,4,7-10H2,1-2H3.
What are the key properties of 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 287.36 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 103931615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).