2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol

C14H21NO3 — CID 115137266

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3/c1-10(2)12(9-16)15-11-4-5-13-14(8-11)18-7-3-6-17-13/h4-5,8,10,12,15-16H,3,6-7,9H2,1-2H3
InChIKeyJKQKYOMPAYAYNF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.28
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol (PubChem CID 115137266) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
PubChem CID115137266
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3/c1-10(2)12(9-16)15-11-4-5-13-14(8-11)18-7-3-6-17-13/h4-5,8,10,12,15-16H,3,6-7,9H2,1-2H3
InChIKeyJKQKYOMPAYAYNF-UHFFFAOYSA-N
XLogP2.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(1-hydroxy-3-methylbutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 79247471
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(1-hydroxy-3-methylbutan-2-yl)amino]acetamide
CID 79237253
N-but-3-en-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 107906314
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112
N-octan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43129743
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198
3-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115137313
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiourea
CID 8629267

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol (CID 115137266) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol is CC(C)C(CO)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol?
The InChIKey is JKQKYOMPAYAYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)12(9-16)15-11-4-5-13-14(8-11)18-7-3-6-17-13/h4-5,8,10,12,15-16H,3,6-7,9H2,1-2H3.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 115137266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).