4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol

C16H25NO3 — CID 61050198

IUPAC4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol
SMILESCCC(C)NC(C)(CO)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25NO3/c1-4-12(2)17-16(3,10-18)8-7-13-5-6-14-15(9-13)20-11-19-14/h5-6,9,12,17-18H,4,7-8,10-11H2,1-3H3
InChIKeyXWDXNACTRBLJBE-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.49
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol

4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol (PubChem CID 61050198) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol
PubChem CID61050198
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol
SMILESCCC(C)NC(C)(CO)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H25NO3/c1-4-12(2)17-16(3,10-18)8-7-13-5-6-14-15(9-13)20-11-19-14/h5-6,9,12,17-18H,4,7-8,10-11H2,1-3H3
InChIKeyXWDXNACTRBLJBE-UHFFFAOYSA-N
XLogP2.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-N-butan-2-yl-2-methylbutane-1,2-diamine
CID 65386040
4-(1,3-benzodioxol-5-yl)-2-N-cyclopentyl-2-methylbutane-1,2-diamine
CID 65383734
4-(1,3-benzodioxol-5-yl)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 43329607
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
methyl 4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-2-methylbutanoate
CID 60786356
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine;hydrochloride
CID 3057998
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
(2S)-5-(1,3-benzodioxol-5-yl)-2-methylpentan-1-ol
CID 163079449

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol (CID 61050198) is 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol is CCC(C)NC(C)(CO)CCc1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol?
The InChIKey is XWDXNACTRBLJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-12(2)17-16(3,10-18)8-7-13-5-6-14-15(9-13)20-11-19-14/h5-6,9,12,17-18H,4,7-8,10-11H2,1-3H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol?
4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol has a molecular weight of 279.38 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-(butan-2-ylamino)-2-methylbutan-1-ol is sourced from PubChem (CID 61050198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).