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

C14H21NO3 — CID 106840547

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
SMILESOCCCCNCc1cccc2c1OCCCO2
InChIInChI=1S/C14H21NO3/c16-8-2-1-7-15-11-12-5-3-6-13-14(12)18-10-4-9-17-13/h3,5-6,15-16H,1-2,4,7-11H2
InChIKeyPCCXXGOYWBTAFT-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.71
Rot. Bonds6

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

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol (PubChem CID 106840547) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
PubChem CID106840547
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol
SMILESOCCCCNCc1cccc2c1OCCCO2
InChIInChI=1S/C14H21NO3/c16-8-2-1-7-15-11-12-5-3-6-13-14(12)18-10-4-9-17-13/h3,5-6,15-16H,1-2,4,7-11H2
InChIKeyPCCXXGOYWBTAFT-UHFFFAOYSA-N
XLogP1.71
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)hexan-1-ol
CID 103924139
5-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)pentanamide
CID 106234592
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pentan-1-amine
CID 43583339
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butanoate
CID 60782560
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-ol
CID 117297659
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-methylsulfanylbutan-1-amine
CID 115639253
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468135
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)pent-4-yn-1-amine
CID 113243560
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol (CID 106840547) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol is OCCCCNCc1cccc2c1OCCCO2.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol?
The InChIKey is PCCXXGOYWBTAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-8-2-1-7-15-11-12-5-3-6-13-14(12)18-10-4-9-17-13/h3,5-6,15-16H,1-2,4,7-11H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol?
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)butan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 1.71, 6 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)butan-1-ol is sourced from PubChem (CID 106840547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).