N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine

C16H25NO3 — CID 103271782

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NC(C)c1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H25NO3/c1-5-18-9-14(11(2)3)17-12(4)13-6-7-15-16(8-13)20-10-19-15/h6-8,11-12,14,17H,5,9-10H2,1-4H3
InChIKeyZYFGZEVKWLSFRP-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.13
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine (PubChem CID 103271782) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine
PubChem CID103271782
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine
SMILESCCOCC(NC(C)c1ccc2c(c1)OCO2)C(C)C
InChIInChI=1S/C16H25NO3/c1-5-18-9-14(11(2)3)17-12(4)13-6-7-15-16(8-13)20-10-19-15/h6-8,11-12,14,17H,5,9-10H2,1-4H3
InChIKeyZYFGZEVKWLSFRP-UHFFFAOYSA-N
XLogP3.13
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 43689410
4-N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methoxypentane-1,4-diamine
CID 103388237
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 63990132
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
N-[1-(1,3-benzodioxol-5-yl)ethyl]ethanesulfonamide
CID 22773282
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
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 N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine (CID 103271782) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine is CCOCC(NC(C)c1ccc2c(c1)OCO2)C(C)C.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine?
The InChIKey is ZYFGZEVKWLSFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-18-9-14(11(2)3)17-12(4)13-6-7-15-16(8-13)20-10-19-15/h6-8,11-12,14,17H,5,9-10H2,1-4H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine has a molecular weight of 279.38 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine is sourced from PubChem (CID 103271782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).