3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol

C16H23NO3 — CID 60870118

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
SMILESOC1CCCC(NCc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H23NO3/c18-14-4-1-3-13(10-14)17-11-12-5-6-15-16(9-12)20-8-2-7-19-15/h5-6,9,13-14,17-18H,1-4,7-8,10-11H2
InChIKeyIEXZXWFVOXEBMK-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.24
Rot. Bonds3

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol (PubChem CID 60870118) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
PubChem CID60870118
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
SMILESOC1CCCC(NCc2ccc3c(c2)OCCCO3)C1
InChIInChI=1S/C16H23NO3/c18-14-4-1-3-13(10-14)17-11-12-5-6-15-16(9-12)20-8-2-7-19-15/h5-6,9,13-14,17-18H,1-4,7-8,10-11H2
InChIKeyIEXZXWFVOXEBMK-UHFFFAOYSA-N
XLogP2.24
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 62358859
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methylcyclopentan-1-amine
CID 64501654
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxycyclopentan-1-amine
CID 62087852
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpiperidin-3-amine
CID 61171948
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
3-(1H-indol-5-ylmethylamino)cyclohexan-1-ol
CID 102909895
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylcyclohexan-1-amine
CID 28615139
2,6-dichloro-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 149151176
2-ethoxy-4-[[[(1S,3R)-3-hydroxycyclohexyl]amino]methyl]phenol
CID 155509277
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)cyclopentane-1-carbonitrile
CID 55152539

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol (CID 60870118) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol is OC1CCCC(NCc2ccc3c(c2)OCCCO3)C1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol?
The InChIKey is IEXZXWFVOXEBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-14-4-1-3-13(10-14)17-11-12-5-6-15-16(9-12)20-8-2-7-19-15/h5-6,9,13-14,17-18H,1-4,7-8,10-11H2.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol has a molecular weight of 277.36 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol is sourced from PubChem (CID 60870118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).