3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol

C14H21NO3 — CID 114492624

IUPAC3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3/c1-3-14(16,4-2)10-15-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyKQVWWPJXJUXWPX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.42
Rot. Bonds5

About 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol

3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol (PubChem CID 114492624) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol
PubChem CID114492624
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H21NO3/c1-3-14(16,4-2)10-15-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3
InChIKeyKQVWWPJXJUXWPX-UHFFFAOYSA-N
XLogP2.42
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.42
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-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-hydroxy-2-methylbutyl)amino]acetamide
CID 65111245
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 114209373
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-ethylbutane-1,2-diamine
CID 131863093
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-hydroxy-2-methylpropyl)-1-propan-2-ylurea
CID 71850565
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-(2-methylbutan-2-yl)acetamide
CID 60674268
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
2-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-ethylbutan-1-ol
CID 81412771
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-diethyl-2,2-dimethylpropanediamide
CID 108965769

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol (CID 114492624) is 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol is CCC(O)(CC)CNc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol?
The InChIKey is KQVWWPJXJUXWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-14(16,4-2)10-15-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9,15-16H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol?
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol has a molecular weight of 251.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol is sourced from PubChem (CID 114492624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).