N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C20H25NO2 — CID 167171498

IUPACN-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1cc(C(C)(C)C)cc(C)c1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25NO2/c1-13-10-15(20(3,4)5)11-14(2)19(13)21-16-6-7-17-18(12-16)23-9-8-22-17/h6-7,10-12,21H,8-9H2,1-5H3
InChIKeyJOCAJYHQBWKUPB-UHFFFAOYSA-N
MW311.43 g/mol
LogP5.12
Rot. Bonds2

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

N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 167171498) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID167171498
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC NameN-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCc1cc(C(C)(C)C)cc(C)c1Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C20H25NO2/c1-13-10-15(20(3,4)5)11-14(2)19(13)21-16-6-7-17-18(12-16)23-9-8-22-17/h6-7,10-12,21H,8-9H2,1-5H3
InChIKeyJOCAJYHQBWKUPB-UHFFFAOYSA-N
XLogP5.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-methylbenzenecarbothioamide
CID 107107788
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 114209373
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpyridin-2-amine
CID 84604425
5-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N-(2,6-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963788
N-[(3-methylfuran-2-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 115652446
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene;2,2-dimethylpropane
CID 43835335
N-(3-fluorophenyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 82536030
N-(4-tert-butyl-2-phenylphenyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 167250996
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2,6-dimethylphenyl)oxamide
CID 45000357
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol
CID 114492624

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 167171498) is N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine is Cc1cc(C(C)(C)C)cc(C)c1Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is JOCAJYHQBWKUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-13-10-15(20(3,4)5)11-14(2)19(13)21-16-6-7-17-18(12-16)23-9-8-22-17/h6-7,10-12,21H,8-9H2,1-5H3.
What are the key properties of N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 311.43 g/mol, XLogP of 5.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butyl-2,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 167171498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).