N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine

C16H23NO3 — CID 43609831

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
SMILESCC(NC1CCOCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO3/c1-12(17-14-5-9-18-10-6-14)13-3-4-15-16(11-13)20-8-2-7-19-15/h3-4,11-12,14,17H,2,5-10H2,1H3
InChIKeyNGFUDZTYFROKCL-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.68
Rot. Bonds3

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine (PubChem CID 43609831) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
PubChem CID43609831
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine
SMILESCC(NC1CCOCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H23NO3/c1-12(17-14-5-9-18-10-6-14)13-3-4-15-16(11-13)20-8-2-7-19-15/h3-4,11-12,14,17H,2,5-10H2,1H3
InChIKeyNGFUDZTYFROKCL-UHFFFAOYSA-N
XLogP2.68
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[2-(oxolan-3-yl)ethyl]ethanamine
CID 104538043
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,4-dimethylcyclohexan-1-amine
CID 64734545
N-[1-(3,4-dichlorophenyl)ethyl]oxan-4-amine
CID 43608497
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,1-dioxothian-3-amine
CID 63909902
6-[1-(oxan-4-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43609607
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopropanamine
CID 43754666
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclohexanamine
CID 43756029
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
4-[1-(oxan-4-ylamino)ethyl]phenol
CID 43609894
N-[(1R)-1-(4-chlorophenyl)ethyl]oxan-4-amine
CID 81353413

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine (CID 43609831) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine is CC(NC1CCOCC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine?
The InChIKey is NGFUDZTYFROKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12(17-14-5-9-18-10-6-14)13-3-4-15-16(11-13)20-8-2-7-19-15/h3-4,11-12,14,17H,2,5-10H2,1H3.
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine has a molecular weight of 277.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]oxan-4-amine is sourced from PubChem (CID 43609831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).