N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine

C16H20N2O2 — CID 166303515

IUPACN-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
SMILESCCC(NC1CCOc2ccccc2C1)c1cnco1
InChIInChI=1S/C16H20N2O2/c1-2-14(16-10-17-11-20-16)18-13-7-8-19-15-6-4-3-5-12(15)9-13/h3-6,10-11,13-14,18H,2,7-9H2,1H3
InChIKeyJUUOMKMNNCFQLC-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.11
Rot. Bonds4

About N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine

N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine (PubChem CID 166303515) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine.

Molecular Properties

Compound NameN-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
PubChem CID166303515
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC NameN-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine
SMILESCCC(NC1CCOc2ccccc2C1)c1cnco1
InChIInChI=1S/C16H20N2O2/c1-2-14(16-10-17-11-20-16)18-13-7-8-19-15-6-4-3-5-12(15)9-13/h3-6,10-11,13-14,18H,2,7-9H2,1H3
InChIKeyJUUOMKMNNCFQLC-UHFFFAOYSA-N
XLogP3.11
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methylbutyl)-3,4-dihydro-2H-chromen-3-amine
CID 115887352
N-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-1-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanamine
CID 97274288
N-[1-(3-fluorophenyl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 114871531
N-[1-(2-fluorophenyl)propyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115994378
2-[1-(3,4-dihydro-2H-chromen-4-ylamino)propyl]phenol
CID 43723838
N-(1-thiophen-2-ylpropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 55153023
N-fluoro-3,4-dihydro-2H-chromen-3-amine
CID 141437976
N-ethoxy-3,4-dihydro-2H-chromen-3-amine
CID 126985805
[4-(6-ethylpyrimidin-4-yl)piperazin-1-yl]-[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methanone
CID 97443810
2-[1-(cyclopropylamino)propyl]phenol
CID 16772826
N-(3-ethylpentan-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 63842967
N-(2,3-dihydro-1H-inden-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 43723878

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The IUPAC name of N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine (CID 166303515) is N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine.
What is the SMILES notation for N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The canonical SMILES for N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine is CCC(NC1CCOc2ccccc2C1)c1cnco1.
What is the InChIKey of N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
The InChIKey is JUUOMKMNNCFQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-14(16-10-17-11-20-16)18-13-7-8-19-15-6-4-3-5-12(15)9-13/h3-6,10-11,13-14,18H,2,7-9H2,1H3.
What are the key properties of N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine?
N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine has a molecular weight of 272.35 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-oxazol-5-yl)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-4-amine is sourced from PubChem (CID 166303515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).