4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol

C16H23NO3 — CID 43583461

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
SMILESOC1CCC(NCc2cccc3c2OCCCO3)CC1
InChIInChI=1S/C16H23NO3/c18-14-7-5-13(6-8-14)17-11-12-3-1-4-15-16(12)20-10-2-9-19-15/h1,3-4,13-14,17-18H,2,5-11H2
InChIKeySOSRHWKVWLBYPS-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.24
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol (PubChem CID 43583461) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
PubChem CID43583461
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol
SMILESOC1CCC(NCc2cccc3c2OCCCO3)CC1
InChIInChI=1S/C16H23NO3/c18-14-7-5-13(6-8-14)17-11-12-3-1-4-15-16(12)20-10-2-9-19-15/h1,3-4,13-14,17-18H,2,5-11H2
InChIKeySOSRHWKVWLBYPS-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

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)thiolan-3-amine
CID 103701576
4-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclohexane-1-carboxylic acid
CID 120509927
2-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927276
[2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)cyclopentyl]methanol
CID 103700403
(2S)-2-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-1-ol
CID 97030669
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxothian-3-amine
CID 63923303
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyrimidin-2-ylpiperidin-4-amine
CID 56795837
N-(1,3-benzodioxol-4-ylmethyl)oxan-3-amine
CID 63360334
2-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)oxolan-3-amine
CID 103864396
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N-(1,3-benzodioxol-4-ylmethyl)oxolan-3-amine
CID 63335644

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol (CID 43583461) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol is OC1CCC(NCc2cccc3c2OCCCO3)CC1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol?
The InChIKey is SOSRHWKVWLBYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c18-14-7-5-13(6-8-14)17-11-12-3-1-4-15-16(12)20-10-2-9-19-15/h1,3-4,13-14,17-18H,2,5-11H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol?
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-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 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)cyclohexan-1-ol is sourced from PubChem (CID 43583461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).