2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol

C14H21NO3 — CID 79254425

IUPAC2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
SMILESCC(NC(CO)C(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-9(2)12(7-16)15-10(3)11-4-5-13-14(6-11)18-8-17-13/h4-6,9-10,12,15-16H,7-8H2,1-3H3
InChIKeyFSJRCBKODTYSNA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.08
Rot. Bonds5

About 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol

2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol (PubChem CID 79254425) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
PubChem CID79254425
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
SMILESCC(NC(CO)C(C)C)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H21NO3/c1-9(2)12(7-16)15-10(3)11-4-5-13-14(6-11)18-8-17-13/h4-6,9-10,12,15-16H,7-8H2,1-3H3
InChIKeyFSJRCBKODTYSNA-UHFFFAOYSA-N
XLogP2.08
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271782
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
2-(1,3-benzodioxol-5-yl)propan-1-ol
CID 82075044
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
2-[1-(1,3-benzodioxol-5-yl)ethylamino]propanamide
CID 43403044
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 63990132
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
1-(1,3-benzodioxol-5-yl)-N-[1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 43685007

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol?
The IUPAC name of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol (CID 79254425) is 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol is CC(NC(CO)C(C)C)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol?
The InChIKey is FSJRCBKODTYSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9(2)12(7-16)15-10(3)11-4-5-13-14(6-11)18-8-17-13/h4-6,9-10,12,15-16H,7-8H2,1-3H3.
What are the key properties of 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol?
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 2.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 79254425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).