(9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine

C14H17NO2S — CID 113459908

IUPAC(9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
SMILESCCc1c(CN)sc2cc3c(cc12)OCCCO3
InChIInChI=1S/C14H17NO2S/c1-2-9-10-6-11-12(17-5-3-4-16-11)7-13(10)18-14(9)8-15/h6-7H,2-5,8,15H2,1H3
InChIKeyDJFYCCSHLXFWBB-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.08
Rot. Bonds2

About (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine

(9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine (PubChem CID 113459908) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine.

Molecular Properties

Compound Name(9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
PubChem CID113459908
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name(9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
SMILESCCc1c(CN)sc2cc3c(cc12)OCCCO3
InChIInChI=1S/C14H17NO2S/c1-2-9-10-6-11-12(17-5-3-4-16-11)7-13(10)18-14(9)8-15/h6-7H,2-5,8,15H2,1H3
InChIKeyDJFYCCSHLXFWBB-UHFFFAOYSA-N
XLogP3.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-1-(9-propyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine
CID 114378449
(8-tert-butyl-2,3-dihydrothieno[2,3-g][1,4]benzodioxin-7-yl)methanamine
CID 114378429
1-(9-tert-butyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)-N-methylmethanamine
CID 114378456
N-[(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methyl]cyclopropanamine
CID 115480588
8-ethyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-c]pyridine
CID 89207197
N-[1-(9-methyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)ethyl]propan-1-amine
CID 115479896
10-chloro-8-ethyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinoline
CID 43668416
O-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydroxylamine
CID 117319909
2-(8-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117316293
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylthiophen-2-amine
CID 82366230
1-[(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117371333
N,9-diethyl-8-methyl-3,4-dihydro-2H-[1,4]dioxepino[2,3-g]quinolin-10-amine
CID 63481043

Frequently Asked Questions

What is the IUPAC name of (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine?
The IUPAC name of (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine (CID 113459908) is (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine.
What is the SMILES notation for (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine?
The canonical SMILES for (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine is CCc1c(CN)sc2cc3c(cc12)OCCCO3.
What is the InChIKey of (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine?
The InChIKey is DJFYCCSHLXFWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-2-9-10-6-11-12(17-5-3-4-16-11)7-13(10)18-14(9)8-15/h6-7H,2-5,8,15H2,1H3.
What are the key properties of (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine?
(9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine has a molecular weight of 263.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-3,4-dihydro-2H-thieno[2,3-h][1,5]benzodioxepin-8-yl)methanamine is sourced from PubChem (CID 113459908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).