N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine

C18H29NO2 — CID 65304418

IUPACN-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine
SMILESCC(CCNC(C)(C)C)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H29NO2/c1-14(9-10-19-18(2,3)4)5-6-15-7-8-16-17(13-15)21-12-11-20-16/h7-8,13-14,19H,5-6,9-12H2,1-4H3
InChIKeyUITUJFOCVHHEEM-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.80
Rot. Bonds6

About N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine

N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine (PubChem CID 65304418) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine
PubChem CID65304418
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC NameN-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine
SMILESCC(CCNC(C)(C)C)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H29NO2/c1-14(9-10-19-18(2,3)4)5-6-15-7-8-16-17(13-15)21-12-11-20-16/h7-8,13-14,19H,5-6,9-12H2,1-4H3
InChIKeyUITUJFOCVHHEEM-UHFFFAOYSA-N
XLogP3.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,1-diol
CID 163584472
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43093927
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethyl-N-propan-2-ylbutan-1-amine
CID 65308436
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866852
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
N-tert-butyl-5-(4-ethoxyphenyl)-3-methylpentan-1-amine
CID 65304878
7-(3-chloro-4-methylpentyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 64508886
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43824553
5-(3,6,7-trimethyloct-6-enyl)-1,3-benzodioxole
CID 142470151

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine?
The IUPAC name of N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine (CID 65304418) is N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine.
What is the SMILES notation for N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine?
The canonical SMILES for N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine is CC(CCNC(C)(C)C)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine?
The InChIKey is UITUJFOCVHHEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-14(9-10-19-18(2,3)4)5-6-15-7-8-16-17(13-15)21-12-11-20-16/h7-8,13-14,19H,5-6,9-12H2,1-4H3.
What are the key properties of N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine?
N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-amine is sourced from PubChem (CID 65304418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).