N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine

C16H25NO3 — CID 43689410

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
SMILESCOC(C)(C)CC(C)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H25NO3/c1-11(9-16(3,4)18-5)17-12(2)13-6-7-14-15(8-13)20-10-19-14/h6-8,11-12,17H,9-10H2,1-5H3
InChIKeyJHTAUMWGQQTLJI-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.27
Rot. Bonds6

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine (PubChem CID 43689410) 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]-4-methoxy-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
PubChem CID43689410
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
SMILESCOC(C)(C)CC(C)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H25NO3/c1-11(9-16(3,4)18-5)17-12(2)13-6-7-14-15(8-13)20-10-19-14/h6-8,11-12,17H,9-10H2,1-5H3
InChIKeyJHTAUMWGQQTLJI-UHFFFAOYSA-N
XLogP3.27
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclopropylpropan-2-amine
CID 63990132
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-morpholin-4-ylpropan-2-amine
CID 43675884
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-ethoxy-3-methylbutan-2-amine
CID 103271782
4-N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-methoxypentane-1,4-diamine
CID 103388237
2-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-methylbutan-1-ol
CID 79254425
4-methoxy-4-methyl-N-[(1S)-1-phenylethyl]pentan-2-amine
CID 81351575
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-thiophen-3-ylpropan-2-amine
CID 61473171
4-methoxy-4-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]pentan-2-amine
CID 43693156

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine (CID 43689410) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine is COC(C)(C)CC(C)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine?
The InChIKey is JHTAUMWGQQTLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(9-16(3,4)18-5)17-12(2)13-6-7-14-15(8-13)20-10-19-14/h6-8,11-12,17H,9-10H2,1-5H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine has a molecular weight of 279.38 g/mol, XLogP of 3.27, 6 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]-4-methoxy-4-methylpentan-2-amine is sourced from PubChem (CID 43689410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).