1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine

C16H23NO2 — CID 62788659

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)(c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H23NO2/c1-12-5-7-16(17,8-6-12)13-3-4-14-15(11-13)19-10-2-9-18-14/h3-4,11-12H,2,5-10,17H2,1H3
InChIKeyDKDFHJVHNZXATE-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.21
Rot. Bonds1

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine (PubChem CID 62788659) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine
PubChem CID62788659
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine
SMILESCC1CCC(N)(c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C16H23NO2/c1-12-5-7-16(17,8-6-12)13-3-4-14-15(11-13)19-10-2-9-18-14/h3-4,11-12H,2,5-10,17H2,1H3
InChIKeyDKDFHJVHNZXATE-UHFFFAOYSA-N
XLogP3.21
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylcycloheptan-1-amine
CID 65081081
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dihydroinden-2-amine
CID 62787477
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methanol
CID 116842464
4-methyl-1-(4-methylphenyl)cycloheptan-1-amine
CID 65080008
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4,5-dimethylpyrrolidin-2-one
CID 66106751
[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopropyl]methanol
CID 116963432
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylcyclopropane-1-carbohydrazide
CID 116846036
1-(6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclohexan-1-amine
CID 117408348
N-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclopropyl]methyl]cyclopropanamine
CID 62714394
6-(2-methyl-1,3-dioxan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82129515
1-(2,3-dihydro-1-benzofuran-5-yl)cycloheptan-1-amine
CID 104542199
1-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)cyclopentan-1-amine
CID 96598649

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine (CID 62788659) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine is CC1CCC(N)(c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine?
The InChIKey is DKDFHJVHNZXATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-5-7-16(17,8-6-12)13-3-4-14-15(11-13)19-10-2-9-18-14/h3-4,11-12H,2,5-10,17H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine has a molecular weight of 261.37 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methylcyclohexan-1-amine is sourced from PubChem (CID 62788659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).