4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine

C16H25NO2 — CID 70645558

IUPAC4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)c2c(c1)OCCO2
InChIInChI=1S/C16H25NO2/c1-16(2,3)13-10-12(6-4-5-7-17)15-14(11-13)18-8-9-19-15/h10-11H,4-9,17H2,1-3H3
InChIKeyIACDHSSVKYGAEC-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.04
Rot. Bonds4

About 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine

4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine (PubChem CID 70645558) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine.

Molecular Properties

Compound Name4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
PubChem CID70645558
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)c2c(c1)OCCO2
InChIInChI=1S/C16H25NO2/c1-16(2,3)13-10-12(6-4-5-7-17)15-14(11-13)18-8-9-19-15/h10-11H,4-9,17H2,1-3H3
InChIKeyIACDHSSVKYGAEC-UHFFFAOYSA-N
XLogP3.04
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine
CID 90210552
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
3-(6-methyl-1,3-benzodioxol-4-yl)propan-1-amine
CID 117283708
4-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439882
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
1-[[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-amine
CID 117417390
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
CID 117396096
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732
2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117316768
4-[6-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117396050
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
CID 117391054

Frequently Asked Questions

What is the IUPAC name of 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The IUPAC name of 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine (CID 70645558) is 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine.
What is the SMILES notation for 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The canonical SMILES for 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine is CC(C)(C)c1cc(CCCCN)c2c(c1)OCCO2.
What is the InChIKey of 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
The InChIKey is IACDHSSVKYGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2,3)13-10-12(6-4-5-7-17)15-14(11-13)18-8-9-19-15/h10-11H,4-9,17H2,1-3H3.
What are the key properties of 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine?
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine has a molecular weight of 263.38 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine is sourced from PubChem (CID 70645558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).