2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine

C18H25NO2 — CID 116661434

IUPAC2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
SMILESCNC(CC1=CCCCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H25NO2/c1-19-16(12-14-6-3-2-4-7-14)15-8-9-17-18(13-15)21-11-5-10-20-17/h6,8-9,13,16,19H,2-5,7,10-12H2,1H3
InChIKeyHJKKDODBOIPUDH-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.00
Rot. Bonds4

About 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine

2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine (PubChem CID 116661434) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
PubChem CID116661434
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
SMILESCNC(CC1=CCCCC1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C18H25NO2/c1-19-16(12-14-6-3-2-4-7-14)15-8-9-17-18(13-15)21-11-5-10-20-17/h6,8-9,13,16,19H,2-5,7,10-12H2,1H3
InChIKeyHJKKDODBOIPUDH-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N,3,3-trimethylbutan-1-amine
CID 43482082
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
2-(cyclohexen-1-yl)-N-methyl-1-naphthalen-2-ylethanamine
CID 116661619
2-(cyclohexen-1-yl)-1-(4-ethoxyphenyl)-N-methylethanamine
CID 116661553
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N'-ethyl-N-methylethane-1,2-diamine
CID 116950300
1-(4-chloro-3-methoxyphenyl)-2-(cyclohexen-1-yl)-N-methylethanamine
CID 116661458
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(methylamino)propanoic acid
CID 65236261
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methoxy-N,3-dimethylbutan-1-amine
CID 103026386
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(3,4-dihydro-2H-pyran-6-yl)-N-methylmethanamine
CID 102648818
2-(cyclohexen-1-yl)-1-(3-cyclopropyloxyphenyl)-N-methylethanamine
CID 114522221
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The IUPAC name of 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine (CID 116661434) is 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine.
What is the SMILES notation for 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The canonical SMILES for 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine is CNC(CC1=CCCCC1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
The InChIKey is HJKKDODBOIPUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-19-16(12-14-6-3-2-4-7-14)15-8-9-17-18(13-15)21-11-5-10-20-17/h6,8-9,13,16,19H,2-5,7,10-12H2,1H3.
What are the key properties of 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine?
2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine has a molecular weight of 287.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine is sourced from PubChem (CID 116661434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).