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

C17H27NO2 — CID 90210552

IUPAC(2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine
SMILESC[C@H](N)CCCc1cc(C(C)(C)C)cc2c1OCCO2
InChIInChI=1S/C17H27NO2/c1-12(18)6-5-7-13-10-14(17(2,3)4)11-15-16(13)20-9-8-19-15/h10-12H,5-9,18H2,1-4H3/t12-/m0/s1
InChIKeyDUEXGWNOLLTXJR-LBPRGKRZSA-N
MW277.41 g/mol
LogP3.43
Rot. Bonds4

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

(2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine (PubChem CID 90210552) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine.

Molecular Properties

Compound Name(2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine
PubChem CID90210552
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine
SMILESC[C@H](N)CCCc1cc(C(C)(C)C)cc2c1OCCO2
InChIInChI=1S/C17H27NO2/c1-12(18)6-5-7-13-10-14(17(2,3)4)11-15-16(13)20-9-8-19-15/h10-12H,5-9,18H2,1-4H3/t12-/m0/s1
InChIKeyDUEXGWNOLLTXJR-LBPRGKRZSA-N
XLogP3.43
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
CID 117396096
(2S)-5-[3-tert-butyl-5-(2-methylpropyl)phenyl]pentan-2-amine
CID 90210507
5-(4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 177208760
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
(2R)-5-[3-tert-butyl-5-(chloromethyl)phenyl]pentan-2-amine
CID 90210403
2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propan-2-amine
CID 117316768
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
CID 117391054
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)pentan-2-amine
CID 113318461
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine?
The IUPAC name of (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine (CID 90210552) is (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine.
What is the SMILES notation for (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine?
The canonical SMILES for (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine is C[C@H](N)CCCc1cc(C(C)(C)C)cc2c1OCCO2.
What is the InChIKey of (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine?
The InChIKey is DUEXGWNOLLTXJR-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27NO2/c1-12(18)6-5-7-13-10-14(17(2,3)4)11-15-16(13)20-9-8-19-15/h10-12H,5-9,18H2,1-4H3/t12-/m0/s1.
What are the key properties of (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine?
(2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine has a molecular weight of 277.41 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine is sourced from PubChem (CID 90210552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).